ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate

C13H15N3O2 — CID 172994166

IUPACethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate
SMILESCCOC(=O)n1nc(Cc2ccccc2)nc1C
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)16-10(2)14-12(15-16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRINOEJUBOVZFEW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.18
Rot. Bonds3

About ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate

ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate (PubChem CID 172994166) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate
PubChem CID172994166
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate
SMILESCCOC(=O)n1nc(Cc2ccccc2)nc1C
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)16-10(2)14-12(15-16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRINOEJUBOVZFEW-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203
(3-benzyl-5-methylpyrazol-1-yl)-phenylmethanone
CID 102487882
ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
CID 58090757
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 67743565
ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907
ethyl 3-benzyl-2-phenylazirine-2-carboxylate
CID 101479144
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
ethyl 2-phenylacetate
CID 7590
ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate (CID 172994166) is ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate is CCOC(=O)n1nc(Cc2ccccc2)nc1C.
What is the InChIKey of ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate?
The InChIKey is RINOEJUBOVZFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)16-10(2)14-12(15-16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate?
ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 172994166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).