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

C11H11N3O2 — CID 67023628

IUPACmethyl 1-benzyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-12-8-14(13-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMEYCNTRPZNJCBA-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.11
Rot. Bonds3

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

methyl 1-benzyl-1,2,4-triazole-3-carboxylate (PubChem CID 67023628) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 1-benzyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-1,2,4-triazole-3-carboxylate
PubChem CID67023628
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 1-benzyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-12-8-14(13-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMEYCNTRPZNJCBA-UHFFFAOYSA-N
XLogP1.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
CID 59607075
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 78955690
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-1,2,4-triazole-3-carboxylate (CID 67023628) is methyl 1-benzyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccccc2)n1.
What is the InChIKey of methyl 1-benzyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MEYCNTRPZNJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)10-12-8-14(13-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-benzyl-1,2,4-triazole-3-carboxylate?
methyl 1-benzyl-1,2,4-triazole-3-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 67023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).