1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid

C15H16F2N4O2 — CID 138471866

IUPAC1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
SMILESCC1Cc2c(nnn2Cc2ccccc2C(F)F)CN1C(=O)O
InChIInChI=1S/C15H16F2N4O2/c1-9-6-13-12(8-20(9)15(22)23)18-19-21(13)7-10-4-2-3-5-11(10)14(16)17/h2-5,9,14H,6-8H2,1H3,(H,22,23)
InChIKeyDHQRIRWVFSVPNS-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.69
Rot. Bonds3

About 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid

1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 138471866) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
PubChem CID138471866
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
SMILESCC1Cc2c(nnn2Cc2ccccc2C(F)F)CN1C(=O)O
InChIInChI=1S/C15H16F2N4O2/c1-9-6-13-12(8-20(9)15(22)23)18-19-21(13)7-10-4-2-3-5-11(10)14(16)17/h2-5,9,14H,6-8H2,1H3,(H,22,23)
InChIKeyDHQRIRWVFSVPNS-UHFFFAOYSA-N
XLogP2.69
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid (CID 138471866) is 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid is CC1Cc2c(nnn2Cc2ccccc2C(F)F)CN1C(=O)O.
What is the InChIKey of 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The InChIKey is DHQRIRWVFSVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-9-6-13-12(8-20(9)15(22)23)18-19-21(13)7-10-4-2-3-5-11(10)14(16)17/h2-5,9,14H,6-8H2,1H3,(H,22,23).
What are the key properties of 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethyl)phenyl]methyl]-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 138471866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).