[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate

C17H16N4O2 — CID 97235298

IUPAC[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)O[C@@H](C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-12-7-15(9-18-8-12)17(22)23-13(2)14-3-5-16(6-4-14)21-11-19-10-20-21/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyNBCQVMNKJWTYAM-ZDUSSCGKSA-N
MW308.34 g/mol
LogP2.89
Rot. Bonds4

About [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate

[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate (PubChem CID 97235298) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
PubChem CID97235298
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)O[C@@H](C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-12-7-15(9-18-8-12)17(22)23-13(2)14-3-5-16(6-4-14)21-11-19-10-20-21/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyNBCQVMNKJWTYAM-ZDUSSCGKSA-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
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
CID 99795614
1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 154749513
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate?
The IUPAC name of [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate (CID 97235298) is [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate is Cc1cncc(C(=O)O[C@@H](C)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate?
The InChIKey is NBCQVMNKJWTYAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-7-15(9-18-8-12)17(22)23-13(2)14-3-5-16(6-4-14)21-11-19-10-20-21/h3-11,13H,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate?
[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate 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 [(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 97235298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).