3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane

C24H19Cl2F3N6O2S — CID 163485794

About 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane

3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163485794) has the molecular formula C24H19Cl2F3N6O2S and a molecular weight of 583.42 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
• PubChem CID: 163485794
• Molecular Formula: C24H19Cl2F3N6O2S
• Molecular Weight: 583.42 g/mol
• Exact Mass: 582.06
• IUPAC Name: 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)c2ccccc2Cl)cn1.S
• InChI: InChI=1S/C24H17Cl2F3N6O2.H2S/c1-13(33-22(36)14-8-15(24(27,28)29)10-16(25)9-14)21-31-12-32-35(21)20-7-6-17(11-30-20)34-23(37)18-4-2-3-5-19(18)26;/h2-13H,1H3,(H,33,36)(H,34,37);1H2/t13-;/m0./s1
• InChIKey: CIKLVVRPGCMXTA-ZOWNYOTGSA-N
• XLogP: 5.84
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?

The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (CID 163485794) is 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?

The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)c2ccccc2Cl)cn1.S.

What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?

The InChIKey is CIKLVVRPGCMXTA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C24H17Cl2F3N6O2.H2S/c1-13(33-22(36)14-8-15(24(27,28)29)10-16(25)9-14)21-31-12-32-35(21)20-7-6-17(11-30-20)34-23(37)18-4-2-3-5-19(18)26;/h2-13H,1H3,(H,33,36)(H,34,37);1H2/t13-;/m0./s1.

What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?

3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 583.42 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163485794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).