1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole

C12H12ClN3O — CID 118473666

IUPAC1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole
SMILESClC1(c2ccccc2)OCCC1n1cncn1
InChIInChI=1S/C12H12ClN3O/c13-12(10-4-2-1-3-5-10)11(6-7-17-12)16-9-14-8-15-16/h1-5,8-9,11H,6-7H2
InChIKeyPWTLJJKZFWWBDP-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.33
Rot. Bonds2

About 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole

1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole (PubChem CID 118473666) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole
PubChem CID118473666
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole
SMILESClC1(c2ccccc2)OCCC1n1cncn1
InChIInChI=1S/C12H12ClN3O/c13-12(10-4-2-1-3-5-10)11(6-7-17-12)16-9-14-8-15-16/h1-5,8-9,11H,6-7H2
InChIKeyPWTLJJKZFWWBDP-UHFFFAOYSA-N
XLogP2.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole (CID 118473666) is 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole is ClC1(c2ccccc2)OCCC1n1cncn1.
What is the InChIKey of 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole?
The InChIKey is PWTLJJKZFWWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-12(10-4-2-1-3-5-10)11(6-7-17-12)16-9-14-8-15-16/h1-5,8-9,11H,6-7H2.
What are the key properties of 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole?
1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole has a molecular weight of 249.70 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenyloxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 118473666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).