(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H23ClN6OS — CID 7690262

About (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7690262) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 7690262
• Molecular Formula: C19H23ClN6OS
• Molecular Weight: 418.95 g/mol
• Exact Mass: 418.13
• IUPAC Name: (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C
• InChI: InChI=1S/C19H23ClN6OS/c1-5-12(2)26-16(10-11-21-26)22-18(27)13(3)28-19-24-23-17(25(19)4)14-8-6-7-9-15(14)20/h6-13H,5H2,1-4H3,(H,22,27)/t12-,13-/m0/s1
• InChIKey: NYGCTCMUDIFAST-STQMWFEESA-N
• XLogP: 4.42
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7690262) is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C.

What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is NYGCTCMUDIFAST-STQMWFEESA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-5-12(2)26-16(10-11-21-26)22-18(27)13(3)28-19-24-23-17(25(19)4)14-8-6-7-9-15(14)20/h6-13H,5H2,1-4H3,(H,22,27)/t12-,13-/m0/s1.

What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 418.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7690262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).