1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one

C12H12F2N4O — CID 114935482

IUPAC1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
SMILESNCc1cn(CC(=O)Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H12F2N4O/c13-11-2-1-3-12(14)10(11)4-9(19)7-18-6-8(5-15)16-17-18/h1-3,6H,4-5,7,15H2
InChIKeyYVFOWXNLMRXFLB-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.83
Rot. Bonds5

About 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one

1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one (PubChem CID 114935482) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
PubChem CID114935482
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
SMILESNCc1cn(CC(=O)Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H12F2N4O/c13-11-2-1-3-12(14)10(11)4-9(19)7-18-6-8(5-15)16-17-18/h1-3,6H,4-5,7,15H2
InChIKeyYVFOWXNLMRXFLB-UHFFFAOYSA-N
XLogP0.83
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 115458883
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
CID 116599800
1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
CID 116599647
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116599907
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
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 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one (CID 114935482) is 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one is NCc1cn(CC(=O)Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one?
The InChIKey is YVFOWXNLMRXFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c13-11-2-1-3-12(14)10(11)4-9(19)7-18-6-8(5-15)16-17-18/h1-3,6H,4-5,7,15H2.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one has a molecular weight of 266.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one is sourced from PubChem (CID 114935482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).