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

C29H28ClN5O3S — CID 135663091

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-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(SCc4ccccc4Cl)nn32)ccc1O
InChIInChI=1S/C29H28ClN5O3S/c1-16-9-11-22(17(2)13-16)32-27(37)25-18(3)31-28-33-29(39-15-20-7-5-6-8-21(20)30)34-35(28)26(25)19-10-12-23(36)24(14-19)38-4/h5-14,26,36H,15H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyOZRJTOYHESBZFM-UHFFFAOYSA-N
MW562.10 g/mol
LogP6.48
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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 135663091) has the molecular formula C29H28ClN5O3S and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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 CID135663091
Molecular FormulaC29H28ClN5O3S
Molecular Weight562.10 g/mol
Exact Mass561.16
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-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(SCc4ccccc4Cl)nn32)ccc1O
InChIInChI=1S/C29H28ClN5O3S/c1-16-9-11-22(17(2)13-16)32-27(37)25-18(3)31-28-33-29(39-15-20-7-5-6-8-21(20)30)34-35(28)26(25)19-10-12-23(36)24(14-19)38-4/h5-14,26,36H,15H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyOZRJTOYHESBZFM-UHFFFAOYSA-N
XLogP6.48
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663716
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663370
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790974
7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663893
7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664233
7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663321
7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791039
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791012
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663166
2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610707
2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548842
7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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 135663091) is 2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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(SCc4ccccc4Cl)nn32)ccc1O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-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 OZRJTOYHESBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3S/c1-16-9-11-22(17(2)13-16)32-27(37)25-18(3)31-28-33-29(39-15-20-7-5-6-8-21(20)30)34-35(28)26(25)19-10-12-23(36)24(14-19)38-4/h5-14,26,36H,15H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-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 562.10 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-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 135663091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).