ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

C13H14ClN3O2 — CID 43836315

IUPACethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-4-19-13(18)12-9(3)17(16-15-12)11-7-5-6-10(14)8(11)2/h5-7H,4H2,1-3H3
InChIKeyJQBNUASGVVHEKS-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.71
Rot. Bonds3

About ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 43836315) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID43836315
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-4-19-13(18)12-9(3)17(16-15-12)11-7-5-6-10(14)8(11)2/h5-7H,4H2,1-3H3
InChIKeyJQBNUASGVVHEKS-UHFFFAOYSA-N
XLogP2.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
CID 82298279
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 3778428
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (CID 43836315) is ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2cccc(Cl)c2C)c1C.
What is the InChIKey of ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is JQBNUASGVVHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-4-19-13(18)12-9(3)17(16-15-12)11-7-5-6-10(14)8(11)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 43836315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).