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

C21H16ClF4N5OS2 — CID 163935070

IUPAC3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1nc(-c2ccc(F)cc2)cs1.S
InChIInChI=1S/C21H14ClF4N5OS.H2S/c1-11(29-19(32)13-6-14(21(24,25)26)8-15(22)7-13)18-27-10-28-31(18)20-30-17(9-33-20)12-2-4-16(23)5-3-12;/h2-11H,1H3,(H,29,32);1H2/t11-;/m0./s1
InChIKeyRMAFQTJLIRUXML-MERQFXBCSA-N
MW529.97 g/mol
LogP5.81
Rot. Bonds5

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

3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163935070) has the molecular formula C21H16ClF4N5OS2 and a molecular weight of 529.97 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
PubChem CID163935070
Molecular FormulaC21H16ClF4N5OS2
Molecular Weight529.97 g/mol
Exact Mass529.04
IUPAC Name3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1nc(-c2ccc(F)cc2)cs1.S
InChIInChI=1S/C21H14ClF4N5OS.H2S/c1-11(29-19(32)13-6-14(21(24,25)26)8-15(22)7-13)18-27-10-28-31(18)20-30-17(9-33-20)12-2-4-16(23)5-3-12;/h2-11H,1H3,(H,29,32);1H2/t11-;/m0./s1
InChIKeyRMAFQTJLIRUXML-MERQFXBCSA-N
XLogP5.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.97
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
3-chloro-N-[(1S)-1-[2-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
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
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-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163958774
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-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744731
3-chloro-N-[(1S)-1-[2-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide
CID 167376954

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (CID 163935070) is 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-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-c1nc(-c2ccc(F)cc2)cs1.S.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The InChIKey is RMAFQTJLIRUXML-MERQFXBCSA-N. The full InChI is InChI=1S/C21H14ClF4N5OS.H2S/c1-11(29-19(32)13-6-14(21(24,25)26)8-15(22)7-13)18-27-10-28-31(18)20-30-17(9-33-20)12-2-4-16(23)5-3-12;/h2-11H,1H3,(H,29,32);1H2/t11-;/m0./s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 529.97 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163935070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).