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

C18H16ClN4O2S- — CID 8706038

IUPAC(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(C)n1C
InChIInChI=1S/C18H17ClN4O2S/c1-10-8-13(11(2)23(10)3)9-15(17(24)25)26-18-20-16(21-22-18)12-4-6-14(19)7-5-12/h4-9H,1-3H3,(H,24,25)(H,20,21,22)/p-1/b15-9-
InChIKeyITAUHGNHESGISX-DHDCSXOGSA-M
MW387.87 g/mol
LogP2.96
Rot. Bonds5

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

(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8706038) has the molecular formula C18H16ClN4O2S- and a molecular weight of 387.87 g/mol. Its IUPAC name is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8706038
Molecular FormulaC18H16ClN4O2S-
Molecular Weight387.87 g/mol
Exact Mass387.07
IUPAC Name(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(C)n1C
InChIInChI=1S/C18H17ClN4O2S/c1-10-8-13(11(2)23(10)3)9-15(17(24)25)26-18-20-16(21-22-18)12-4-6-14(19)7-5-12/h4-9H,1-3H3,(H,24,25)(H,20,21,22)/p-1/b15-9-
InChIKeyITAUHGNHESGISX-DHDCSXOGSA-M
XLogP2.96
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(3-methylthiophen-2-yl)prop-2-enoate
CID 8706065
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786851
(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]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
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-(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
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35989116
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (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) is (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(C)n1C.
What is the InChIKey of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is ITAUHGNHESGISX-DHDCSXOGSA-M. The full InChI is InChI=1S/C18H17ClN4O2S/c1-10-8-13(11(2)23(10)3)9-15(17(24)25)26-18-20-16(21-22-18)12-4-6-14(19)7-5-12/h4-9H,1-3H3,(H,24,25)(H,20,21,22)/p-1/b15-9-.
What are the key properties of (Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate?
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 387.87 g/mol, XLogP of 2.96, 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-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8706038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).