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

C12H13N3O2 — CID 172839532

IUPACethyl 4-benzyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-14-13-9-15(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyWPKPRVQTCJHFBV-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds4

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

ethyl 4-benzyl-1,2,4-triazole-3-carboxylate (PubChem CID 172839532) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-benzyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1,2,4-triazole-3-carboxylate
PubChem CID172839532
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 4-benzyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-14-13-9-15(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyWPKPRVQTCJHFBV-UHFFFAOYSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethyl-1,2,4-triazole-3-carboxylate
CID 63356190
ethyl 4-(2-methoxyethyl)-1,2,4-triazole-3-carboxylate
CID 63356235
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-4-cyclopropylimidazole-2-carboxylate
CID 175214507
4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83897709
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
ethyl 2-benzyl-5-cyclopropyl-1,2,4-triazole-3-carboxylate
CID 166121923
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
CID 79482490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-benzyl-1,2,4-triazole-3-carboxylate (CID 172839532) is ethyl 4-benzyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nncn1Cc1ccccc1.
What is the InChIKey of ethyl 4-benzyl-1,2,4-triazole-3-carboxylate?
The InChIKey is WPKPRVQTCJHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)11-14-13-9-15(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 4-benzyl-1,2,4-triazole-3-carboxylate?
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 172839532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).