(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid

C34H25ClN4O2S — CID 137156719

IUPAC(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)c2-c2ccccc2)cc1
InChIInChI=1S/C34H25ClN4O2S/c1-22-12-18-28(19-13-22)39-29(23-8-4-2-5-9-23)20-26(31(39)24-10-6-3-7-11-24)21-30(33(40)41)42-34-36-32(37-38-34)25-14-16-27(35)17-15-25/h2-21H,1H3,(H,40,41)(H,36,37,38)/b30-21-
InChIKeyCPZWDWRJURBFAH-OFWBYEQRSA-N
MW589.12 g/mol
LogP8.78
Rot. Bonds8

About (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid

(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 137156719) has the molecular formula C34H25ClN4O2S and a molecular weight of 589.12 g/mol. Its IUPAC name is (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
PubChem CID137156719
Molecular FormulaC34H25ClN4O2S
Molecular Weight589.12 g/mol
Exact Mass588.14
IUPAC Name(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)c2-c2ccccc2)cc1
InChIInChI=1S/C34H25ClN4O2S/c1-22-12-18-28(19-13-22)39-29(23-8-4-2-5-9-23)20-26(31(39)24-10-6-3-7-11-24)21-30(33(40)41)42-34-36-32(37-38-34)25-14-16-27(35)17-15-25/h2-21H,1H3,(H,40,41)(H,36,37,38)/b30-21-
InChIKeyCPZWDWRJURBFAH-OFWBYEQRSA-N
XLogP8.78
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 58.78
H-Bond Donors ≤ 52
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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
CID 126199486
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
CID 96843404
1-[4-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845697
N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 124534113
N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 94845723
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
CID 174584784
(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 94844520
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 124533018
(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 96882231

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid (CID 137156719) is (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid is Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)c2-c2ccccc2)cc1.
What is the InChIKey of (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is CPZWDWRJURBFAH-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H25ClN4O2S/c1-22-12-18-28(19-13-22)39-29(23-8-4-2-5-9-23)20-26(31(39)24-10-6-3-7-11-24)21-30(33(40)41)42-34-36-32(37-38-34)25-14-16-27(35)17-15-25/h2-21H,1H3,(H,40,41)(H,36,37,38)/b30-21-.
What are the key properties of (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid?
(Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 589.12 g/mol, XLogP of 8.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl]-3-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 137156719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).