methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate

C18H15ClN4O3 — CID 99587320

IUPACmethyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cn(-c3ccc(C)cc3)nn2)c1
InChIInChI=1S/C18H15ClN4O3/c1-11-3-6-13(7-4-11)23-10-16(21-22-23)17(24)20-15-9-12(18(25)26-2)5-8-14(15)19/h3-10H,1-2H3,(H,20,24)
InChIKeyFZMUTBJSXKGKLW-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate

methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate (PubChem CID 99587320) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
PubChem CID99587320
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Namemethyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cn(-c3ccc(C)cc3)nn2)c1
InChIInChI=1S/C18H15ClN4O3/c1-11-3-6-13(7-4-11)23-10-16(21-22-23)17(24)20-15-9-12(18(25)26-2)5-8-14(15)19/h3-10H,1-2H3,(H,20,24)
InChIKeyFZMUTBJSXKGKLW-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38951839
N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38955384
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 119041119
N-(2-hydroxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 136929474
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
N-(2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38953471
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-chloro-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 55338476
N-(4,5-dimethoxy-2-methylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686504

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate (CID 99587320) is methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cn(-c3ccc(C)cc3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The InChIKey is FZMUTBJSXKGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11-3-6-13(7-4-11)23-10-16(21-22-23)17(24)20-15-9-12(18(25)26-2)5-8-14(15)19/h3-10H,1-2H3,(H,20,24).
What are the key properties of methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate has a molecular weight of 370.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 99587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).