ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate

C12H12ClN3O2 — CID 122241259

IUPACethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cl)ccc2C)nn1
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-9(13)5-4-8(11)2/h4-7H,3H2,1-2H3
InChIKeyPANXAXKBVDFISN-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.41
Rot. Bonds3

About ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate

ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate (PubChem CID 122241259) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
PubChem CID122241259
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cl)ccc2C)nn1
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-9(13)5-4-8(11)2/h4-7H,3H2,1-2H3
InChIKeyPANXAXKBVDFISN-UHFFFAOYSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
CID 137135843
ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
CID 122241147
4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
CID 67023944
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 63996897
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344
ethyl 1-[5-[(3-tert-butyl-5-carbamoylphenyl)-methoxycarbamoyl]-2-methylphenyl]triazole-4-carboxylate
CID 87238760

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate (CID 122241259) is ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(Cl)ccc2C)nn1.
What is the InChIKey of ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate?
The InChIKey is PANXAXKBVDFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-9(13)5-4-8(11)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate?
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).