methyl 3-benzyltriazole-4-carboxylate

C11H11N3O2 — CID 12651410

IUPACmethyl 3-benzyltriazole-4-carboxylate
SMILESCOC(=O)c1cnnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUHLQIPLHCYBYQN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.11
Rot. Bonds3

About methyl 3-benzyltriazole-4-carboxylate

methyl 3-benzyltriazole-4-carboxylate (PubChem CID 12651410) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 3-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyltriazole-4-carboxylate
PubChem CID12651410
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 3-benzyltriazole-4-carboxylate
SMILESCOC(=O)c1cnnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUHLQIPLHCYBYQN-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 3-(3-hydroxypropyl)triazole-4-carboxylate
CID 115016837
ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 142648033
3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 83638287
(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
CID 165452487
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
3-(3-benzyltriazol-4-yl)propanoic acid
CID 83644743
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
CID 146286822
2-(3-benzyltriazol-4-yl)propan-2-ol
CID 11687175
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11163239
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyltriazole-4-carboxylate?
The IUPAC name of methyl 3-benzyltriazole-4-carboxylate (CID 12651410) is methyl 3-benzyltriazole-4-carboxylate.
What is the SMILES notation for methyl 3-benzyltriazole-4-carboxylate?
The canonical SMILES for methyl 3-benzyltriazole-4-carboxylate is COC(=O)c1cnnn1Cc1ccccc1.
What is the InChIKey of methyl 3-benzyltriazole-4-carboxylate?
The InChIKey is UHLQIPLHCYBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 3-benzyltriazole-4-carboxylate?
methyl 3-benzyltriazole-4-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 3-benzyltriazole-4-carboxylate is sourced from PubChem (CID 12651410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).