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

C30H31N5O2S — CID 136768232

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

(7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136768232) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136768232
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)cc1
• InChI: InChI=1S/C30H31N5O2S/c1-5-21-9-11-23(12-10-21)27-26(28(36)32-24-13-15-25(37-4)16-14-24)20(3)31-29-33-30(34-35(27)29)38-18-22-8-6-7-19(2)17-22/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34)/t27-/m0/s1
• InChIKey: ZVIFOIROEHWJTM-MHZLTWQESA-N
• XLogP: 6.38
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136768232) is (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)cc1.

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

The InChIKey is ZVIFOIROEHWJTM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-5-21-9-11-23(12-10-21)27-26(28(36)32-24-13-15-25(37-4)16-14-24)20(3)31-29-33-30(34-35(27)29)38-18-22-8-6-7-19(2)17-22/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34)/t27-/m0/s1.

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

(7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136768232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).