ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate

C13H15N3O2 — CID 50873970

IUPACethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)nc1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)12-10(3)14-16(15-12)11-8-6-5-7-9(11)2/h5-8H,4H2,1-3H3
InChIKeyGKIBEEMDGXWREQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.06
Rot. Bonds3

About ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate

ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate (PubChem CID 50873970) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
PubChem CID50873970
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)nc1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)12-10(3)14-16(15-12)11-8-6-5-7-9(11)2/h5-8H,4H2,1-3H3
InChIKeyGKIBEEMDGXWREQ-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118654965
5-methyl-2-(2-methylphenyl)triazol-4-amine
CID 97058283
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
ethyl 2,6-dimethylbenzoate
CID 520807
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8902075
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate (CID 50873970) is ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)nc1C.
What is the InChIKey of ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate?
The InChIKey is GKIBEEMDGXWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-18-13(17)12-10(3)14-16(15-12)11-8-6-5-7-9(11)2/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate?
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 50873970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).