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

C28H26ClN5O3S — CID 136774164

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

(7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136774164) has the molecular formula C28H26ClN5O3S and a molecular weight of 548.07 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136774164
• Molecular Formula: C28H26ClN5O3S
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.14
• IUPAC Name: (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1
• InChI: InChI=1S/C28H26ClN5O3S/c1-17-24(26(35)31-22-9-4-5-10-23(22)37-3)25(19-11-13-20(29)14-12-19)34-27(30-17)32-28(33-34)38-16-18-7-6-8-21(15-18)36-2/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m0/s1
• InChIKey: UNNOJPXOJJXUDS-VWLOTQADSA-N
• XLogP: 6.17
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136774164) is (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1.

What is the InChIKey of (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UNNOJPXOJJXUDS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26ClN5O3S/c1-17-24(26(35)31-22-9-4-5-10-23(22)37-3)25(19-11-13-20(29)14-12-19)34-27(30-17)32-28(33-34)38-16-18-7-6-8-21(15-18)36-2/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m0/s1.

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

(7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 548.07 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136774164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).