(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate

C16H11ClN3O2S2- — CID 8706065

IUPAC(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C(\Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-]
InChIInChI=1S/C16H12ClN3O2S2/c1-9-6-7-23-12(9)8-13(15(21)22)24-16-18-14(19-20-16)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,22)(H,18,19,20)/p-1/b13-8-
InChIKeyLIPARUDJXYSOLM-JYRVWZFOSA-M
MW376.87 g/mol
LogP3.38
Rot. Bonds5

About (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate

(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8706065) has the molecular formula C16H11ClN3O2S2- and a molecular weight of 376.87 g/mol. Its IUPAC name is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID8706065
Molecular FormulaC16H11ClN3O2S2-
Molecular Weight376.87 g/mol
Exact Mass376.00
IUPAC Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C(\Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-]
InChIInChI=1S/C16H12ClN3O2S2/c1-9-6-7-23-12(9)8-13(15(21)22)24-16-18-14(19-20-16)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,22)(H,18,19,20)/p-1/b13-8-
InChIKeyLIPARUDJXYSOLM-JYRVWZFOSA-M
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate 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)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
CID 8705985
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
CID 8706038
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 8706008
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21381112
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78766128
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 30210498
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 8706065) is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate is Cc1ccsc1/C=C(\Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-].
What is the InChIKey of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is LIPARUDJXYSOLM-JYRVWZFOSA-M. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-9-6-7-23-12(9)8-13(15(21)22)24-16-18-14(19-20-16)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,22)(H,18,19,20)/p-1/b13-8-.
What are the key properties of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate?
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 376.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8706065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).