1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate

C17H16N4O2 — CID 154749513

IUPAC1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(C(=O)OC(C)c2cccnc2)ccc1-n1cncn1
InChIInChI=1S/C17H16N4O2/c1-12-8-14(5-6-16(12)21-11-19-10-20-21)17(22)23-13(2)15-4-3-7-18-9-15/h3-11,13H,1-2H3
InChIKeySXCULYPMWWCHBJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.89
Rot. Bonds4

About 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate

1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 154749513) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID154749513
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(C(=O)OC(C)c2cccnc2)ccc1-n1cncn1
InChIInChI=1S/C17H16N4O2/c1-12-8-14(5-6-16(12)21-11-19-10-20-21)17(22)23-13(2)15-4-3-7-18-9-15/h3-11,13H,1-2H3
InChIKeySXCULYPMWWCHBJ-UHFFFAOYSA-N
XLogP2.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
CID 95346451
[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
CID 97235298
(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988219
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
CID 86813324
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 887617
N-(4-ethoxy-2-methylphenyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 99817191

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate (CID 154749513) is 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate is Cc1cc(C(=O)OC(C)c2cccnc2)ccc1-n1cncn1.
What is the InChIKey of 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is SXCULYPMWWCHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-8-14(5-6-16(12)21-11-19-10-20-21)17(22)23-13(2)15-4-3-7-18-9-15/h3-11,13H,1-2H3.
What are the key properties of 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 154749513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).