N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide

C16H10ClF3N4OS — CID 147277364

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H10ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-14(25)9-1-4-11(5-2-9)24-8-21-23-15(24)26/h1-8H,(H,22,25)(H,23,26)
InChIKeyCRPWTBLUBUVOKF-UHFFFAOYSA-N
MW398.80 g/mol
LogP4.85
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide (PubChem CID 147277364) has the molecular formula C16H10ClF3N4OS and a molecular weight of 398.80 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
PubChem CID147277364
Molecular FormulaC16H10ClF3N4OS
Molecular Weight398.80 g/mol
Exact Mass398.02
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H10ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-14(25)9-1-4-11(5-2-9)24-8-21-23-15(24)26/h1-8H,(H,22,25)(H,23,26)
InChIKeyCRPWTBLUBUVOKF-UHFFFAOYSA-N
XLogP4.85
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-fluoro-N-((5-thioxo-4-(m-tolyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 5142535
2-Chloro-6-fluoro-N-({5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-YL}methyl)benzamide
CID 3290506
2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4083340
2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 4144068
4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18543784
3-[amino-[(Z)-hydrazinylidenemethyl]amino]-N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 143012699
N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide
CID 147887796
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 151768103
4-[carbamothioyl(methanimidoyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 153379625
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 161981692
2,4-dichloro-N-((5-thioxo-4-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 5155489
2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5191111

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide (CID 147277364) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide?
The InChIKey is CRPWTBLUBUVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-14(25)9-1-4-11(5-2-9)24-8-21-23-15(24)26/h1-8H,(H,22,25)(H,23,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide has a molecular weight of 398.80 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 147277364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).