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

C15H13ClN4O — CID 50985030

IUPAC3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC(Oc1cccc(Cl)c1)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c1-10(21-13-6-2-5-12(16)8-13)14-18-15(20-19-14)11-4-3-7-17-9-11/h2-10H,1H3,(H,18,19,20)
InChIKeyZUBUFWZHUCJQRZ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.66
Rot. Bonds4

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

3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 50985030) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID50985030
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC(Oc1cccc(Cl)c1)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C15H13ClN4O/c1-10(21-13-6-2-5-12(16)8-13)14-18-15(20-19-14)11-4-3-7-17-9-11/h2-10H,1H3,(H,18,19,20)
InChIKeyZUBUFWZHUCJQRZ-UHFFFAOYSA-N
XLogP3.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 50985030) is 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine is CC(Oc1cccc(Cl)c1)c1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is ZUBUFWZHUCJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-10(21-13-6-2-5-12(16)8-13)14-18-15(20-19-14)11-4-3-7-17-9-11/h2-10H,1H3,(H,18,19,20).
What are the key properties of 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 300.75 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3-chlorophenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 50985030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).