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

C29H28ClN5O2S — CID 135876755

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C29H28ClN5O2S/c1-17-5-14-24(18(2)15-17)32-27(36)25-19(3)31-28-33-29(38-16-20-6-10-22(30)11-7-20)34-35(28)26(25)21-8-12-23(37-4)13-9-21/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyURFJACLNNVHJAN-UHFFFAOYSA-N
MW546.10 g/mol
LogP6.78
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135876755) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135876755
Molecular FormulaC29H28ClN5O2S
Molecular Weight546.10 g/mol
Exact Mass545.17
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C29H28ClN5O2S/c1-17-5-14-24(18(2)15-17)32-27(36)25-19(3)31-28-33-29(38-16-20-6-10-22(30)11-7-20)34-35(28)26(25)21-8-12-23(37-4)13-9-21/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyURFJACLNNVHJAN-UHFFFAOYSA-N
XLogP6.78
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-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-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135876755) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is URFJACLNNVHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-17-5-14-24(18(2)15-17)32-27(36)25-19(3)31-28-33-29(38-16-20-6-10-22(30)11-7-20)34-35(28)26(25)21-8-12-23(37-4)13-9-21/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 546.10 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135876755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).