2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine

C14H11ClN4O — CID 2108987

IUPAC2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C14H11ClN4O/c15-10-4-6-11(7-5-10)20-9-13-17-14(19-18-13)12-3-1-2-8-16-12/h1-8H,9H2,(H,17,18,19)
InChIKeySFVHGAPJVQGNSZ-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.10
Rot. Bonds4

About 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine

2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 2108987) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID2108987
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C14H11ClN4O/c15-10-4-6-11(7-5-10)20-9-13-17-14(19-18-13)12-3-1-2-8-16-12/h1-8H,9H2,(H,17,18,19)
InChIKeySFVHGAPJVQGNSZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 2108987) is 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is Clc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SFVHGAPJVQGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-10-4-6-11(7-5-10)20-9-13-17-14(19-18-13)12-3-1-2-8-16-12/h1-8H,9H2,(H,17,18,19).
What are the key properties of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 286.72 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2108987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).