6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C23H26N8O2S — CID 55458327

IUPAC6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C23H26N8O2S/c1-14(19-25-21(24)27-22(26-19)30(2)3)34-23-29-28-20(17-8-6-7-9-18(17)33-5)31(23)15-10-12-16(32-4)13-11-15/h6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyANPXYVLIUUOBDQ-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.64
Rot. Bonds8

About 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 55458327) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID55458327
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C23H26N8O2S/c1-14(19-25-21(24)27-22(26-19)30(2)3)34-23-29-28-20(17-8-6-7-9-18(17)33-5)31(23)15-10-12-16(32-4)13-11-15/h6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyANPXYVLIUUOBDQ-UHFFFAOYSA-N
XLogP3.64
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 46435164
3-ethyl-5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052353
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
2-N,2-N-dimethyl-6-[1-(2-methylphenyl)sulfanylethyl]-1,3,5-triazine-2,4-diamine
CID 47357389
(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 40974788
2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
CID 42925578
methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 39065899
6-[1-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658459
6-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 51279678
6-[1-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 42893606
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112782438
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 55458327) is 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is COc1ccc(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ANPXYVLIUUOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-14(19-25-21(24)27-22(26-19)30(2)3)34-23-29-28-20(17-8-6-7-9-18(17)33-5)31(23)15-10-12-16(32-4)13-11-15/h6-14H,1-5H3,(H2,24,25,26,27).
What are the key properties of 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 478.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).