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

C16H13FN4O2 — CID 71988279

IUPAC(4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C16H13FN4O2/c17-14-5-3-12(4-6-14)11-23-16(22)15-10-21(20-19-15)9-13-2-1-7-18-8-13/h1-8,10H,9,11H2
InChIKeyNERBWFCXHYFRTQ-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.22
Rot. Bonds5

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

(4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate (PubChem CID 71988279) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate
PubChem CID71988279
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name(4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C16H13FN4O2/c17-14-5-3-12(4-6-14)11-23-16(22)15-10-21(20-19-15)9-13-2-1-7-18-8-13/h1-8,10H,9,11H2
InChIKeyNERBWFCXHYFRTQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate (CID 71988279) is (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate is O=C(OCc1ccc(F)cc1)c1cn(Cc2cccnc2)nn1.
What is the InChIKey of (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The InChIKey is NERBWFCXHYFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-14-5-3-12(4-6-14)11-23-16(22)15-10-21(20-19-15)9-13-2-1-7-18-8-13/h1-8,10H,9,11H2.
What are the key properties of (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
(4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 71988279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).