(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one

C15H14ClF3N4OS — CID 6382590

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one
SMILESCN(C)/C=C(\Sc1nnc(C(F)(F)F)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N4OS/c1-22(2)8-11(12(24)9-4-6-10(16)7-5-9)25-14-21-20-13(23(14)3)15(17,18)19/h4-8H,1-3H3/b11-8-
InChIKeyLHIRHUVRRJZWBS-FLIBITNWSA-N
MW390.82 g/mol
LogP3.87
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one (PubChem CID 6382590) has the molecular formula C15H14ClF3N4OS and a molecular weight of 390.82 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one
PubChem CID6382590
Molecular FormulaC15H14ClF3N4OS
Molecular Weight390.82 g/mol
Exact Mass390.05
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one
SMILESCN(C)/C=C(\Sc1nnc(C(F)(F)F)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N4OS/c1-22(2)8-11(12(24)9-4-6-10(16)7-5-9)25-14-21-20-13(23(14)3)15(17,18)19/h4-8H,1-3H3/b11-8-
InChIKeyLHIRHUVRRJZWBS-FLIBITNWSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one 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

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
CID 6290289
1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
CID 110189495
(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 67227774
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate
CID 2819970
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533075
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29246146
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2470683
1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2746703
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one (CID 6382590) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one is CN(C)/C=C(\Sc1nnc(C(F)(F)F)n1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one?
The InChIKey is LHIRHUVRRJZWBS-FLIBITNWSA-N. The full InChI is InChI=1S/C15H14ClF3N4OS/c1-22(2)8-11(12(24)9-4-6-10(16)7-5-9)25-14-21-20-13(23(14)3)15(17,18)19/h4-8H,1-3H3/b11-8-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one has a molecular weight of 390.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 6382590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).