3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H16ClN4O3S- — CID 2205936

IUPAC3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O3S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)29-12-17(26)22-14-7-5-6-13(11-14)19(27)28/h2-9,11H,1,10,12H2,(H,22,26)(H,27,28)/p-1
InChIKeySUVYYQSPHNMMMR-UHFFFAOYSA-M
MW427.89 g/mol
LogP2.88
Rot. Bonds8

About 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2205936) has the molecular formula C20H16ClN4O3S- and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2205936
Molecular FormulaC20H16ClN4O3S-
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC Name3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O3S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)29-12-17(26)22-14-7-5-6-13(11-14)19(27)28/h2-9,11H,1,10,12H2,(H,22,26)(H,27,28)/p-1
InChIKeySUVYYQSPHNMMMR-UHFFFAOYSA-M
XLogP2.88
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19728305
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464
N-(3,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729911
N-(3-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058399
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7321086
N-(4-butan-2-ylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2963314
N-(3,4-dichlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3918815
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728308
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5104735
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2207987
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2922215

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2205936) is 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SUVYYQSPHNMMMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClN4O3S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)29-12-17(26)22-14-7-5-6-13(11-14)19(27)28/h2-9,11H,1,10,12H2,(H,22,26)(H,27,28)/p-1.
What are the key properties of 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 427.89 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2205936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).