3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate

C68H55F4N29O6S3 — CID 159263239

IUPAC3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.COC(=O)Nc1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.Fc1ccccc1Cn1nc(-c2cocn2)nc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ncccn2)nc1-c1ccon1
InChIInChI=1S/C19H18FN9O2S.C18H16FN9O2S.C16H11FN6O.C15H10FN5OS/c1-28(19(30)31-2)12-13(21)24-15(25-14(12)22)16-26-17(18-23-7-8-32-18)29(27-16)9-10-5-3-4-6-11(10)20;1-30-18(29)23-11-12(20)24-14(25-13(11)21)15-26-16(17-22-6-7-31-17)28(27-15)8-9-4-2-3-5-10(9)19;17-12-5-2-1-4-11(12)10-23-16(13-6-9-24-22-13)20-15(21-23)14-18-7-3-8-19-14;16-11-4-2-1-3-10(11)7-21-14(15-17-5-6-23-15)19-13(20-21)12-8-22-9-18-12/h3-8H,9H2,1-2H3,(H4,21,22,24,25);2-7H,8H2,1H3,(H,23,29)(H4,20,21,24,25);1-9H,10H2;1-6,8-9H,7H2
InChIKeyKWTUFPOFBFXEMZ-UHFFFAOYSA-N
MW1546.58 g/mol
LogP10.62
Rot. Bonds18

About 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate

3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 159263239) has the molecular formula C68H55F4N29O6S3 and a molecular weight of 1546.58 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID159263239
Molecular FormulaC68H55F4N29O6S3
Molecular Weight1546.58 g/mol
Exact Mass1545.40
IUPAC Name3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.COC(=O)Nc1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.Fc1ccccc1Cn1nc(-c2cocn2)nc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ncccn2)nc1-c1ccon1
InChIInChI=1S/C19H18FN9O2S.C18H16FN9O2S.C16H11FN6O.C15H10FN5OS/c1-28(19(30)31-2)12-13(21)24-15(25-14(12)22)16-26-17(18-23-7-8-32-18)29(27-16)9-10-5-3-4-6-11(10)20;1-30-18(29)23-11-12(20)24-14(25-13(11)21)15-26-16(17-22-6-7-31-17)28(27-15)8-9-4-2-3-5-10(9)19;17-12-5-2-1-4-11(12)10-23-16(13-6-9-24-22-13)20-15(21-23)14-18-7-3-8-19-14;16-11-4-2-1-3-10(11)7-21-14(15-17-5-6-23-15)19-13(20-21)12-8-22-9-18-12/h3-8H,9H2,1-2H3,(H4,21,22,24,25);2-7H,8H2,1H3,(H,23,29)(H4,20,21,24,25);1-9H,10H2;1-6,8-9H,7H2
InChIKeyKWTUFPOFBFXEMZ-UHFFFAOYSA-N
XLogP10.62
TPSA462.86 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms110
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.58
LogP ≤ 510.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 159263239) is 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.COC(=O)Nc1c(N)nc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)nc1N.Fc1ccccc1Cn1nc(-c2cocn2)nc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ncccn2)nc1-c1ccon1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is KWTUFPOFBFXEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN9O2S.C18H16FN9O2S.C16H11FN6O.C15H10FN5OS/c1-28(19(30)31-2)12-13(21)24-15(25-14(12)22)16-26-17(18-23-7-8-32-18)29(27-16)9-10-5-3-4-6-11(10)20;1-30-18(29)23-11-12(20)24-14(25-13(11)21)15-26-16(17-22-6-7-31-17)28(27-15)8-9-4-2-3-5-10(9)19;17-12-5-2-1-4-11(12)10-23-16(13-6-9-24-22-13)20-15(21-23)14-18-7-3-8-19-14;16-11-4-2-1-3-10(11)7-21-14(15-17-5-6-23-15)19-13(20-21)12-8-22-9-18-12/h3-8H,9H2,1-2H3,(H4,21,22,24,25);2-7H,8H2,1H3,(H,23,29)(H4,20,21,24,25);1-9H,10H2;1-6,8-9H,7H2.
What are the key properties of 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 1546.58 g/mol, XLogP of 10.62, 18 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,2-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1,3-oxazole;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 159263239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).