3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane

C17H14Cl2F3N5O3S2 — CID 157484161

IUPAC3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)c1ncnn1-c1ccnc(Cl)c1.S
InChIInChI=1S/C17H12Cl2F3N5O3S.H2S/c1-9(15-24-8-25-27(15)12-2-3-23-14(19)7-12)26-16(28)10-4-11(18)6-13(5-10)31(29,30)17(20,21)22;/h2-9H,1H3,(H,26,28);1H2/t9-;/m1./s1
InChIKeyBWMWQZHPGUXUJF-SBSPUUFOSA-N
MW528.37 g/mol
LogP3.87
Rot. Bonds5

About 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane

3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane (PubChem CID 157484161) has the molecular formula C17H14Cl2F3N5O3S2 and a molecular weight of 528.37 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane
PubChem CID157484161
Molecular FormulaC17H14Cl2F3N5O3S2
Molecular Weight528.37 g/mol
Exact Mass526.99
IUPAC Name3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)c1ncnn1-c1ccnc(Cl)c1.S
InChIInChI=1S/C17H12Cl2F3N5O3S.H2S/c1-9(15-24-8-25-27(15)12-2-3-23-14(19)7-12)26-16(28)10-4-11(18)6-13(5-10)31(29,30)17(20,21)22;/h2-9H,1H3,(H,26,28);1H2/t9-;/m1./s1
InChIKeyBWMWQZHPGUXUJF-SBSPUUFOSA-N
XLogP3.87
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(1S)-1-[2-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide
CID 167376954
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 160609591
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146788195
3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 155434458
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane?
The IUPAC name of 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane (CID 157484161) is 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane.
What is the SMILES notation for 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane?
The canonical SMILES for 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane is C[C@@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)c1ncnn1-c1ccnc(Cl)c1.S.
What is the InChIKey of 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane?
The InChIKey is BWMWQZHPGUXUJF-SBSPUUFOSA-N. The full InChI is InChI=1S/C17H12Cl2F3N5O3S.H2S/c1-9(15-24-8-25-27(15)12-2-3-23-14(19)7-12)26-16(28)10-4-11(18)6-13(5-10)31(29,30)17(20,21)22;/h2-9H,1H3,(H,26,28);1H2/t9-;/m1./s1.
What are the key properties of 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane?
3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane has a molecular weight of 528.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane is sourced from PubChem (CID 157484161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).