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

C14H11ClN4O — CID 2766553

IUPAC4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(OCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)20-9-13-17-14(19-18-13)10-4-6-16-7-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyGPZHHVQKVJJEKN-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.10
Rot. Bonds4

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

4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 2766553) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID2766553
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(OCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)20-9-13-17-14(19-18-13)10-4-6-16-7-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyGPZHHVQKVJJEKN-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 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 2766553) is 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is Clc1cccc(OCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GPZHHVQKVJJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)20-9-13-17-14(19-18-13)10-4-6-16-7-5-10/h1-8H,9H2,(H,17,18,19).
What are the key properties of 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-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 4-[5-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2766553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).