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

C29H26N6O2S — CID 135793532

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

2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793532) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793532
• Molecular Formula: C29H26N6O2S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C29H26N6O2S/c1-18-25(27(36)32-23-14-8-9-15-24(23)37-2)26(21-16-30-22-13-7-6-12-20(21)22)35-28(31-18)33-29(34-35)38-17-19-10-4-3-5-11-19/h3-16,26,30H,17H2,1-2H3,(H,32,36)(H,31,33,34)
• InChIKey: JHYRWSFRAYATMJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793532) is 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1c[nH]c2ccccc12.

What is the InChIKey of 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JHYRWSFRAYATMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-18-25(27(36)32-23-14-8-9-15-24(23)37-2)26(21-16-30-22-13-7-6-12-20(21)22)35-28(31-18)33-29(34-35)38-17-19-10-4-3-5-11-19/h3-16,26,30H,17H2,1-2H3,(H,32,36)(H,31,33,34).

What are the key properties of 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).