methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate

C12H10N4O2 — CID 78925124

IUPACmethyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccccc2C#N)n1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)11-14-8-16(15-11)7-10-5-3-2-4-9(10)6-13/h2-5,8H,7H2,1H3
InChIKeyWJWOCIUSBGDFDL-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.98
Rot. Bonds3

About methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925124) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925124
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namemethyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccccc2C#N)n1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)11-14-8-16(15-11)7-10-5-3-2-4-9(10)6-13/h2-5,8H,7H2,1H3
InChIKeyWJWOCIUSBGDFDL-UHFFFAOYSA-N
XLogP0.98
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 78955690
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925124) is methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccccc2C#N)n1.
What is the InChIKey of methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is WJWOCIUSBGDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-12(17)11-14-8-16(15-11)7-10-5-3-2-4-9(10)6-13/h2-5,8H,7H2,1H3.
What are the key properties of methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).