2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine

C11H11ClN4O — CID 155710003

IUPAC2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine
SMILESClc1cc(C2(Cc3ncn[nH]3)COC2)ccn1
InChIInChI=1S/C11H11ClN4O/c12-9-3-8(1-2-13-9)11(5-17-6-11)4-10-14-7-15-16-10/h1-3,7H,4-6H2,(H,14,15,16)
InChIKeyLPSGPJLYZJFRLW-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.36
Rot. Bonds3

About 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine

2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine (PubChem CID 155710003) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine
PubChem CID155710003
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine
SMILESClc1cc(C2(Cc3ncn[nH]3)COC2)ccn1
InChIInChI=1S/C11H11ClN4O/c12-9-3-8(1-2-13-9)11(5-17-6-11)4-10-14-7-15-16-10/h1-3,7H,4-6H2,(H,14,15,16)
InChIKeyLPSGPJLYZJFRLW-UHFFFAOYSA-N
XLogP1.36
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine?
The IUPAC name of 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine (CID 155710003) is 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine.
What is the SMILES notation for 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine?
The canonical SMILES for 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine is Clc1cc(C2(Cc3ncn[nH]3)COC2)ccn1.
What is the InChIKey of 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine?
The InChIKey is LPSGPJLYZJFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-9-3-8(1-2-13-9)11(5-17-6-11)4-10-14-7-15-16-10/h1-3,7H,4-6H2,(H,14,15,16).
What are the key properties of 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine?
2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine has a molecular weight of 250.69 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(1H-1,2,4-triazol-5-ylmethyl)oxetan-3-yl]pyridine is sourced from PubChem (CID 155710003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).