5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H10ClF3N4O3 — CID 171547757

IUPAC5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2cc(Cl)cnc2OC(F)F)nnc1-c1c(F)ccc2c1OCO2
InChIInChI=1S/C16H10ClF3N4O3/c1-24-13(8-4-7(17)5-21-15(8)27-16(19)20)22-23-14(24)11-9(18)2-3-10-12(11)26-6-25-10/h2-5,16H,6H2,1H3
InChIKeyLOPKDPLWUPCNRV-UHFFFAOYSA-N
MW398.73 g/mol
LogP3.67
Rot. Bonds4

About 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine

5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 171547757) has the molecular formula C16H10ClF3N4O3 and a molecular weight of 398.73 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID171547757
Molecular FormulaC16H10ClF3N4O3
Molecular Weight398.73 g/mol
Exact Mass398.04
IUPAC Name5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2cc(Cl)cnc2OC(F)F)nnc1-c1c(F)ccc2c1OCO2
InChIInChI=1S/C16H10ClF3N4O3/c1-24-13(8-4-7(17)5-21-15(8)27-16(19)20)22-23-14(24)11-9(18)2-3-10-12(11)26-6-25-10/h2-5,16H,6H2,1H3
InChIKeyLOPKDPLWUPCNRV-UHFFFAOYSA-N
XLogP3.67
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 171547757) is 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(-c2cc(Cl)cnc2OC(F)F)nnc1-c1c(F)ccc2c1OCO2.
What is the InChIKey of 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LOPKDPLWUPCNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O3/c1-24-13(8-4-7(17)5-21-15(8)27-16(19)20)22-23-14(24)11-9(18)2-3-10-12(11)26-6-25-10/h2-5,16H,6H2,1H3.
What are the key properties of 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine?
5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 398.73 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 171547757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).