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

C17H10Cl2N3O2S- — CID 8705985

IUPAC(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
SMILESO=C([O-])/C(=C/c1ccc(Cl)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H11Cl2N3O2S/c18-12-5-1-10(2-6-12)9-14(16(23)24)25-17-20-15(21-22-17)11-3-7-13(19)8-4-11/h1-9H,(H,23,24)(H,20,21,22)/p-1/b14-9-
InChIKeyFBXVBQCORWIQFN-ZROIWOOFSA-M
MW391.26 g/mol
LogP3.66
Rot. Bonds5

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

(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate (PubChem CID 8705985) has the molecular formula C17H10Cl2N3O2S- and a molecular weight of 391.26 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
PubChem CID8705985
Molecular FormulaC17H10Cl2N3O2S-
Molecular Weight391.26 g/mol
Exact Mass389.99
IUPAC Name(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
SMILESO=C([O-])/C(=C/c1ccc(Cl)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H11Cl2N3O2S/c18-12-5-1-10(2-6-12)9-14(16(23)24)25-17-20-15(21-22-17)11-3-7-13(19)8-4-11/h1-9H,(H,23,24)(H,20,21,22)/p-1/b14-9-
InChIKeyFBXVBQCORWIQFN-ZROIWOOFSA-M
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8706065
(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
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
(E)-N-cyclohexyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylprop-2-enamide
CID 91973328
4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine
CID 133371012
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate (CID 8705985) is (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate is O=C([O-])/C(=C/c1ccc(Cl)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate?
The InChIKey is FBXVBQCORWIQFN-ZROIWOOFSA-M. The full InChI is InChI=1S/C17H11Cl2N3O2S/c18-12-5-1-10(2-6-12)9-14(16(23)24)25-17-20-15(21-22-17)11-3-7-13(19)8-4-11/h1-9H,(H,23,24)(H,20,21,22)/p-1/b14-9-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate?
(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate has a molecular weight of 391.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate is sourced from PubChem (CID 8705985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).