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

C16H9ClF3N3OS — CID 151768103

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)23-8-21-22-15(23)25/h1-8H,(H,22,25)
InChIKeyRSABRMMWVNNFQD-UHFFFAOYSA-N
MW383.78 g/mol
LogP4.83
Rot. Bonds3

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

[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 151768103) has the molecular formula C16H9ClF3N3OS and a molecular weight of 383.78 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID151768103
Molecular FormulaC16H9ClF3N3OS
Molecular Weight383.78 g/mol
Exact Mass383.01
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)23-8-21-22-15(23)25/h1-8H,(H,22,25)
InChIKeyRSABRMMWVNNFQD-UHFFFAOYSA-N
XLogP4.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295564
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
CID 147277364
N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide
CID 147887796
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 150376260
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone
CID 156694737
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 157572254
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 161981692
(4-Chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 118230856
(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 157149829
(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 157149831
2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 162060667
1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 2384596

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (CID 151768103) is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is RSABRMMWVNNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)23-8-21-22-15(23)25/h1-8H,(H,22,25).
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 383.78 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 151768103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).