methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate

C12H13N3O2 — CID 849726

IUPACmethyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2C)nn1
InChIInChI=1S/C12H13N3O2/c1-9-5-3-4-6-10(9)7-15-8-11(13-14-15)12(16)17-2/h3-6,8H,7H2,1-2H3
InChIKeyNWXGTIWUNHVJFO-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.42
Rot. Bonds3

About methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate

methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate (PubChem CID 849726) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate
PubChem CID849726
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2C)nn1
InChIInChI=1S/C12H13N3O2/c1-9-5-3-4-6-10(9)7-15-8-11(13-14-15)12(16)17-2/h3-6,8H,7H2,1-2H3
InChIKeyNWXGTIWUNHVJFO-UHFFFAOYSA-N
XLogP1.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate (CID 849726) is methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2ccccc2C)nn1.
What is the InChIKey of methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is NWXGTIWUNHVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-5-3-4-6-10(9)7-15-8-11(13-14-15)12(16)17-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate?
methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 849726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).