pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate

C16H14N4O2 — CID 71988285

IUPACpyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(-n2cncn2)ccc1C(=O)OCc1ccccn1
InChIInChI=1S/C16H14N4O2/c1-12-8-14(20-11-17-10-19-20)5-6-15(12)16(21)22-9-13-4-2-3-7-18-13/h2-8,10-11H,9H2,1H3
InChIKeyYUYHTILICOMTIR-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.33
Rot. Bonds4

About pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate

pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 71988285) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID71988285
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Namepyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(-n2cncn2)ccc1C(=O)OCc1ccccn1
InChIInChI=1S/C16H14N4O2/c1-12-8-14(20-11-17-10-19-20)5-6-15(12)16(21)22-9-13-4-2-3-7-18-13/h2-8,10-11H,9H2,1H3
InChIKeyYUYHTILICOMTIR-UHFFFAOYSA-N
XLogP2.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-oxo-1-pyridinyl)ethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988167
N-[(2-ethoxyphenyl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71873306
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
pyridin-2-ylmethyl 4-chloro-2-methoxybenzoate
CID 60598324
pyridin-2-ylmethyl 4-chloro-2-hydroxybenzoate
CID 43054090
pyridin-2-ylmethyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46562340
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119609078
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate (CID 71988285) is pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate is Cc1cc(-n2cncn2)ccc1C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is YUYHTILICOMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-12-8-14(20-11-17-10-19-20)5-6-15(12)16(21)22-9-13-4-2-3-7-18-13/h2-8,10-11H,9H2,1H3.
What are the key properties of pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 71988285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).