2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone

C11H10F2N4O — CID 116599735

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2c(F)cccc2F)nn1
InChIInChI=1S/C11H10F2N4O/c12-8-2-1-3-9(13)11(8)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2
InChIKeyKBAILOKTPCPFIX-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.90
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 116599735) has the molecular formula C11H10F2N4O and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
PubChem CID116599735
Molecular FormulaC11H10F2N4O
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2c(F)cccc2F)nn1
InChIInChI=1S/C11H10F2N4O/c12-8-2-1-3-9(13)11(8)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2
InChIKeyKBAILOKTPCPFIX-UHFFFAOYSA-N
XLogP0.90
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
CID 116599731
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 115458883
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
CID 116599822
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
2-[4-(aminomethyl)triazol-1-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 113314224
N-(2,6-difluorophenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399594
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone (CID 116599735) is 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone is NCc1cn(CC(=O)c2c(F)cccc2F)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is KBAILOKTPCPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O/c12-8-2-1-3-9(13)11(8)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 252.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 116599735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).