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

C22H21ClN4O3S — CID 4554920

IUPACmethyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H21ClN4O3S/c1-4-10-27-20(15-7-5-6-14(2)11-15)25-26-22(27)31-13-19(28)24-18-12-16(21(29)30-3)8-9-17(18)23/h4-9,11-12H,1,10,13H2,2-3H3,(H,24,28)
InChIKeyPIAPSJIOVFPBBZ-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.61
Rot. Bonds8

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

methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4554920) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4554920
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Namemethyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H21ClN4O3S/c1-4-10-27-20(15-7-5-6-14(2)11-15)25-26-22(27)31-13-19(28)24-18-12-16(21(29)30-3)8-9-17(18)23/h4-9,11-12H,1,10,13H2,2-3H3,(H,24,28)
InChIKeyPIAPSJIOVFPBBZ-UHFFFAOYSA-N
XLogP4.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17267432
methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3575692
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730109
N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730116
N-(2-chloro-5-methoxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39855435
methyl 5-methyl-2-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730094
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21378525
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264549
N-(5-chloro-2-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301113
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729325
dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725597

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4554920) is methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PIAPSJIOVFPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-4-10-27-20(15-7-5-6-14(2)11-15)25-26-22(27)31-13-19(28)24-18-12-16(21(29)30-3)8-9-17(18)23/h4-9,11-12H,1,10,13H2,2-3H3,(H,24,28).
What are the key properties of methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 456.96 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4554920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).