N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C16H15FN6O — CID 164621434

IUPACN-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILES[H]/N=C(\N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1F
InChIInChI=1S/C16H15FN6O/c17-13-5-10(1-2-11(13)6-14(18)19)7-20-16(24)12-3-4-15-22-21-9-23(15)8-12/h1-5,8-9H,6-7H2,(H3,18,19)(H,20,24)
InChIKeyRTSSVFHDMOSAKC-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.28
Rot. Bonds5

About N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 164621434) has the molecular formula C16H15FN6O and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID164621434
Molecular FormulaC16H15FN6O
Molecular Weight326.34 g/mol
Exact Mass326.13
IUPAC NameN-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILES[H]/N=C(\N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1F
InChIInChI=1S/C16H15FN6O/c17-13-5-10(1-2-11(13)6-14(18)19)7-20-16(24)12-3-4-15-22-21-9-23(15)8-12/h1-5,8-9H,6-7H2,(H3,18,19)(H,20,24)
InChIKeyRTSSVFHDMOSAKC-UHFFFAOYSA-N
XLogP1.28
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166571517
N-[[4-(2-methoxyethoxymethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166215287
N-[[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166180288
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166182410
N-[(3,4-difluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 70727068
[1,2,4]triazolo[4,3-a]pyridine-6-carboximidamide
CID 83873033
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 111565594
N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166182442
N-[[4-[(2-propan-2-ylazetidin-1-yl)methyl]phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 164612204
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)benzamide
CID 155963899
4-N-[(3-fluoro-4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 34486663
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 164621434) is N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is [H]/N=C(\N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1F.
What is the InChIKey of N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is RTSSVFHDMOSAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O/c17-13-5-10(1-2-11(13)6-14(18)19)7-20-16(24)12-3-4-15-22-21-9-23(15)8-12/h1-5,8-9H,6-7H2,(H3,18,19)(H,20,24).
What are the key properties of N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-iminoethyl)-3-fluorophenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 164621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).