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

C31H33N5O4S — CID 135416468

IUPAC2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC
InChIInChI=1S/C31H33N5O4S/c1-18-12-13-23(19(2)14-18)33-29(37)26-20(3)32-30-34-31(41-17-21-10-8-7-9-11-21)35-36(30)27(26)22-15-24(38-4)28(40-6)25(16-22)39-5/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35)
InChIKeyPXMAFZMMDMJBGQ-UHFFFAOYSA-N
MW571.70 g/mol
LogP6.14
Rot. Bonds9

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

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416468) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416468
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC
InChIInChI=1S/C31H33N5O4S/c1-18-12-13-23(19(2)14-18)33-29(37)26-20(3)32-30-34-31(41-17-21-10-8-7-9-11-21)35-36(30)27(26)22-15-24(38-4)28(40-6)25(16-22)39-5/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35)
InChIKeyPXMAFZMMDMJBGQ-UHFFFAOYSA-N
XLogP6.14
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-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)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416468) is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-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)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PXMAFZMMDMJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-18-12-13-23(19(2)14-18)33-29(37)26-20(3)32-30-34-31(41-17-21-10-8-7-9-11-21)35-36(30)27(26)22-15-24(38-4)28(40-6)25(16-22)39-5/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35).
What are the key properties of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).