ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate

C13H15N3O2 — CID 849724

IUPACethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2)nn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)12-9-16(15-14-12)8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3
InChIKeyRNBMIECTDSMILL-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.81
Rot. Bonds4

About ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate

ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate (PubChem CID 849724) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
PubChem CID849724
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2)nn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)12-9-16(15-14-12)8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3
InChIKeyRNBMIECTDSMILL-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
CID 158323531
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
ethyl 1-([1,2,4]triazolo[1,5-a]pyridin-2-ylmethyl)triazole-4-carboxylate
CID 139487972
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate (CID 849724) is ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(C)cc2)nn1.
What is the InChIKey of ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is RNBMIECTDSMILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)12-9-16(15-14-12)8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 849724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).