N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

C21H19N5OS — CID 139360505

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139360505) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• PubChem CID: 139360505
• Molecular Formula: C21H19N5OS
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.13
• IUPAC Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
• InChI: InChI=1S/C21H19N5OS/c1-14(28-21-25-22-13-26(21)2)16-7-5-8-17(12-16)23-20(27)19-11-10-15-6-3-4-9-18(15)24-19/h3-14H,1-2H3,(H,23,27)/t14-/m0/s1
• InChIKey: WCTKAYDPLPHEHG-AWEZNQCLSA-N
• XLogP: 4.47
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (CID 139360505) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1.

What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The InChIKey is WCTKAYDPLPHEHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14(28-21-25-22-13-26(21)2)16-7-5-8-17(12-16)23-20(27)19-11-10-15-6-3-4-9-18(15)24-19/h3-14H,1-2H3,(H,23,27)/t14-/m0/s1.

What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139360505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).