2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride

C14H14ClF2N3O3 — CID 138629658

IUPAC2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCc2nn(Cc3ccc(F)c(F)c3)c(=O)n21
InChIInChI=1S/C14H13F2N3O3.ClH/c15-9-5-4-8(6-10(9)16)7-18-14(22)19-11(13(20)21)2-1-3-12(19)17-18;/h4-6,11H,1-3,7H2,(H,20,21);1H
InChIKeyPSPZGCWBEOPVEF-UHFFFAOYSA-N
MW345.73 g/mol
LogP1.76
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride

2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride (PubChem CID 138629658) has the molecular formula C14H14ClF2N3O3 and a molecular weight of 345.73 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
PubChem CID138629658
Molecular FormulaC14H14ClF2N3O3
Molecular Weight345.73 g/mol
Exact Mass345.07
IUPAC Name2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCc2nn(Cc3ccc(F)c(F)c3)c(=O)n21
InChIInChI=1S/C14H13F2N3O3.ClH/c15-9-5-4-8(6-10(9)16)7-18-14(22)19-11(13(20)21)2-1-3-12(19)17-18;/h4-6,11H,1-3,7H2,(H,20,21);1H
InChIKeyPSPZGCWBEOPVEF-UHFFFAOYSA-N
XLogP1.76
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride 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 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride (CID 138629658) is 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCc2nn(Cc3ccc(F)c(F)c3)c(=O)n21.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is PSPZGCWBEOPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3.ClH/c15-9-5-4-8(6-10(9)16)7-18-14(22)19-11(13(20)21)2-1-3-12(19)17-18;/h4-6,11H,1-3,7H2,(H,20,21);1H.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride?
2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 345.73 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 138629658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).