2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N5O3S — CID 135572867

IUPAC2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O
InChIInChI=1S/C29H29N5O3S/c1-17-10-12-22(18(2)14-17)31-27(36)25-19(3)30-28-32-29(38-16-20-8-6-5-7-9-20)33-34(28)26(25)21-11-13-23(35)24(15-21)37-4/h5-15,26,35H,16H2,1-4H3,(H,31,36)(H,30,32,33)
InChIKeyNYSKJKMWWRXGBE-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.83
Rot. Bonds7

About 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135572867) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135572867
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O
InChIInChI=1S/C29H29N5O3S/c1-17-10-12-22(18(2)14-17)31-27(36)25-19(3)30-28-32-29(38-16-20-8-6-5-7-9-20)33-34(28)26(25)21-11-13-23(35)24(15-21)37-4/h5-15,26,35H,16H2,1-4H3,(H,31,36)(H,30,32,33)
InChIKeyNYSKJKMWWRXGBE-UHFFFAOYSA-N
XLogP5.83
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135572867) is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O.
What is the InChIKey of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NYSKJKMWWRXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-17-10-12-22(18(2)14-17)31-27(36)25-19(3)30-28-32-29(38-16-20-8-6-5-7-9-20)33-34(28)26(25)21-11-13-23(35)24(15-21)37-4/h5-15,26,35H,16H2,1-4H3,(H,31,36)(H,30,32,33).
What are the key properties of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135572867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).