3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile

C91H85N43O3S6 — CID 158125583

IUPAC3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile
SMILESCC(C)c1nc(Nc2nncs2)nc(N(C)c2ccccc2)n1.CCN(CCc1ccccc1)c1nncc(Nc2cnco2)n1.CN(C)c1nnc(Sc2ccc3[nH]ncc3c2)nc1Nc1nnco1.CN(c1ccc2ncsc2c1)c1nncc(Nc2cncs2)n1.CNc1nc(Nc2scnc2C)nc(Sc2ccccc2)n1.N#Cc1ccc(Cc2nc(Nc3nnco3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H12N8O.C16H18N6O.C15H17N7S.C14H13N9OS.C14H11N7S2.C14H14N6S2/c19-9-13-5-3-12(4-6-13)8-15-22-16(14-2-1-7-20-10-14)24-17(23-15)25-18-26-21-11-27-18;1-2-22(9-8-13-6-4-3-5-7-13)16-20-14(10-18-21-16)19-15-11-17-12-23-15;1-10(2)12-17-13(20-15-21-16-9-23-15)19-14(18-12)22(3)11-7-5-4-6-8-11;1-23(2)12-11(17-13-21-16-7-24-13)18-14(22-20-12)25-9-3-4-10-8(5-9)6-15-19-10;1-21(9-2-3-10-11(4-9)22-8-16-10)14-19-12(5-17-20-14)18-13-6-15-7-23-13;1-9-11(21-8-16-9)17-13-18-12(15-2)19-14(20-13)22-10-6-4-3-5-7-10/h1-7,10-11H,8H2,(H,22,23,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,19,20,21);4-10H,1-3H3,(H,17,18,19,20,21);3-7H,1-2H3,(H,15,19)(H,17,18,21,22);2-8H,1H3,(H,18,19,20);3-8H,1-2H3,(H2,15,17,18,19,20)
InChIKeyFSCZKYGINABONZ-UHFFFAOYSA-N
MW2021.38 g/mol
LogP17.67
Rot. Bonds31

About 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile

3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile (PubChem CID 158125583) has the molecular formula C91H85N43O3S6 and a molecular weight of 2021.38 g/mol. Its IUPAC name is 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile
PubChem CID158125583
Molecular FormulaC91H85N43O3S6
Molecular Weight2021.38 g/mol
Exact Mass2019.61
IUPAC Name3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile
SMILESCC(C)c1nc(Nc2nncs2)nc(N(C)c2ccccc2)n1.CCN(CCc1ccccc1)c1nncc(Nc2cnco2)n1.CN(C)c1nnc(Sc2ccc3[nH]ncc3c2)nc1Nc1nnco1.CN(c1ccc2ncsc2c1)c1nncc(Nc2cncs2)n1.CNc1nc(Nc2scnc2C)nc(Sc2ccccc2)n1.N#Cc1ccc(Cc2nc(Nc3nnco3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H12N8O.C16H18N6O.C15H17N7S.C14H13N9OS.C14H11N7S2.C14H14N6S2/c19-9-13-5-3-12(4-6-13)8-15-22-16(14-2-1-7-20-10-14)24-17(23-15)25-18-26-21-11-27-18;1-2-22(9-8-13-6-4-3-5-7-13)16-20-14(10-18-21-16)19-15-11-17-12-23-15;1-10(2)12-17-13(20-15-21-16-9-23-15)19-14(18-12)22(3)11-7-5-4-6-8-11;1-23(2)12-11(17-13-21-16-7-24-13)18-14(22-20-12)25-9-3-4-10-8(5-9)6-15-19-10;1-21(9-2-3-10-11(4-9)22-8-16-10)14-19-12(5-17-20-14)18-13-6-15-7-23-13;1-9-11(21-8-16-9)17-13-18-12(15-2)19-14(20-13)22-10-6-4-3-5-7-10/h1-7,10-11H,8H2,(H,22,23,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,19,20,21);4-10H,1-3H3,(H,17,18,19,20,21);3-7H,1-2H3,(H,15,19)(H,17,18,21,22);2-8H,1H3,(H,18,19,20);3-8H,1-2H3,(H2,15,17,18,19,20)
InChIKeyFSCZKYGINABONZ-UHFFFAOYSA-N
XLogP17.67
TPSA562.87 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds31
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002021.38
LogP ≤ 517.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Analyze 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile (CID 158125583) is 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile is CC(C)c1nc(Nc2nncs2)nc(N(C)c2ccccc2)n1.CCN(CCc1ccccc1)c1nncc(Nc2cnco2)n1.CN(C)c1nnc(Sc2ccc3[nH]ncc3c2)nc1Nc1nnco1.CN(c1ccc2ncsc2c1)c1nncc(Nc2cncs2)n1.CNc1nc(Nc2scnc2C)nc(Sc2ccccc2)n1.N#Cc1ccc(Cc2nc(Nc3nnco3)nc(-c3cccnc3)n2)cc1.
What is the InChIKey of 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile?
The InChIKey is FSCZKYGINABONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8O.C16H18N6O.C15H17N7S.C14H13N9OS.C14H11N7S2.C14H14N6S2/c19-9-13-5-3-12(4-6-13)8-15-22-16(14-2-1-7-20-10-14)24-17(23-15)25-18-26-21-11-27-18;1-2-22(9-8-13-6-4-3-5-7-13)16-20-14(10-18-21-16)19-15-11-17-12-23-15;1-10(2)12-17-13(20-15-21-16-9-23-15)19-14(18-12)22(3)11-7-5-4-6-8-11;1-23(2)12-11(17-13-21-16-7-24-13)18-14(22-20-12)25-9-3-4-10-8(5-9)6-15-19-10;1-21(9-2-3-10-11(4-9)22-8-16-10)14-19-12(5-17-20-14)18-13-6-15-7-23-13;1-9-11(21-8-16-9)17-13-18-12(15-2)19-14(20-13)22-10-6-4-3-5-7-10/h1-7,10-11H,8H2,(H,22,23,24,25,26);3-7,10-12H,2,8-9H2,1H3,(H,19,20,21);4-10H,1-3H3,(H,17,18,19,20,21);3-7H,1-2H3,(H,15,19)(H,17,18,21,22);2-8H,1H3,(H,18,19,20);3-8H,1-2H3,(H2,15,17,18,19,20).
What are the key properties of 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile?
3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile has a molecular weight of 2021.38 g/mol, XLogP of 17.67, 31 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzothiazol-6-yl)-3-N-methyl-5-N-(1,3-thiazol-5-yl)-1,2,4-triazine-3,5-diamine;3-N-ethyl-5-N-(1,3-oxazol-5-yl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine;3-(1H-indazol-5-ylsulfanyl)-6-N,6-N-dimethyl-5-N-(1,3,4-oxadiazol-2-yl)-1,2,4-triazine-5,6-diamine;4-N-methyl-2-N-(4-methyl-1,3-thiazol-5-yl)-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine;2-N-methyl-2-N-phenyl-6-propan-2-yl-4-N-(1,3,4-thiadiazol-2-yl)-1,3,5-triazine-2,4-diamine;4-[[4-(1,3,4-oxadiazol-2-ylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 158125583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).