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

C20H23N7O2S — CID 135995776

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

(7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135995776) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135995776
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)[C@H](c1ccnn1C)C(C(=O)Nc1ccccc1OC)=C(C)N2
• InChI: InChI=1S/C20H23N7O2S/c1-5-30-20-24-19-22-12(2)16(17(27(19)25-20)14-10-11-21-26(14)3)18(28)23-13-8-6-7-9-15(13)29-4/h6-11,17H,5H2,1-4H3,(H,23,28)(H,22,24,25)/t17-/m1/s1
• InChIKey: SNDPECNUMBGSBX-QGZVFWFLSA-N
• XLogP: 3.06
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135995776) is (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)[C@H](c1ccnn1C)C(C(=O)Nc1ccccc1OC)=C(C)N2.

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

The InChIKey is SNDPECNUMBGSBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-5-30-20-24-19-22-12(2)16(17(27(19)25-20)14-10-11-21-26(14)3)18(28)23-13-8-6-7-9-15(13)29-4/h6-11,17H,5H2,1-4H3,(H,23,28)(H,22,24,25)/t17-/m1/s1.

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

(7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 425.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(2-methylpyrazol-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135995776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).