pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C16H13FN4O2 — CID 18169812

IUPACpyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OCc2ccccn2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2/c1-11-19-15(16(22)23-10-13-4-2-3-9-18-13)20-21(11)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3
InChIKeyLEXJKFLAHITNBS-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.47
Rot. Bonds4

About pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 18169812) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID18169812
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Namepyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OCc2ccccn2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2/c1-11-19-15(16(22)23-10-13-4-2-3-9-18-13)20-21(11)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3
InChIKeyLEXJKFLAHITNBS-UHFFFAOYSA-N
XLogP2.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 18169812) is pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OCc2ccccn2)nn1-c1ccc(F)cc1.
What is the InChIKey of pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is LEXJKFLAHITNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-11-19-15(16(22)23-10-13-4-2-3-9-18-13)20-21(11)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18169812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).