7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine

C17H12ClF2N3O2 — CID 138488116

IUPAC7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)CC1Cc1nnc2c(Cl)c(-c3ccc4c(c3)OCO4)ccn12
InChIInChI=1S/C17H12ClF2N3O2/c18-15-11(9-1-2-12-13(5-9)25-8-24-12)3-4-23-14(21-22-16(15)23)6-10-7-17(10,19)20/h1-5,10H,6-8H2
InChIKeyCGPDIFOCBSDBMN-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.98
Rot. Bonds3

About 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine

7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 138488116) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID138488116
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC Name7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)CC1Cc1nnc2c(Cl)c(-c3ccc4c(c3)OCO4)ccn12
InChIInChI=1S/C17H12ClF2N3O2/c18-15-11(9-1-2-12-13(5-9)25-8-24-12)3-4-23-14(21-22-16(15)23)6-10-7-17(10,19)20/h1-5,10H,6-8H2
InChIKeyCGPDIFOCBSDBMN-UHFFFAOYSA-N
XLogP3.98
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 138488116) is 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine is FC1(F)CC1Cc1nnc2c(Cl)c(-c3ccc4c(c3)OCO4)ccn12.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is CGPDIFOCBSDBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2/c18-15-11(9-1-2-12-13(5-9)25-8-24-12)3-4-23-14(21-22-16(15)23)6-10-7-17(10,19)20/h1-5,10H,6-8H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 363.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-8-chloro-3-[(2,2-difluorocyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 138488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).