2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone

C11H11FN4O — CID 116599827

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C11H11FN4O/c12-9-3-1-2-8(4-9)11(17)7-16-6-10(5-13)14-15-16/h1-4,6H,5,7,13H2
InChIKeyNCYSVOOGYACKSP-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.76
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone (PubChem CID 116599827) has the molecular formula C11H11FN4O and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
PubChem CID116599827
Molecular FormulaC11H11FN4O
Molecular Weight234.23 g/mol
Exact Mass234.09
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C11H11FN4O/c12-9-3-1-2-8(4-9)11(17)7-16-6-10(5-13)14-15-16/h1-4,6H,5,7,13H2
InChIKeyNCYSVOOGYACKSP-UHFFFAOYSA-N
XLogP0.76
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.76
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
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
CID 116599731
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792
N-[2-[4-(aminomethyl)triazol-1-yl]acetyl]benzamide
CID 62056005
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
CID 116599822
3-fluoro-1-(3-fluorophenyl)propan-1-one
CID 56986088
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone (CID 116599827) is 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone is NCc1cn(CC(=O)c2cccc(F)c2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone?
The InChIKey is NCYSVOOGYACKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O/c12-9-3-1-2-8(4-9)11(17)7-16-6-10(5-13)14-15-16/h1-4,6H,5,7,13H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone has a molecular weight of 234.23 g/mol, XLogP of 0.76, 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-(3-fluorophenyl)ethanone is sourced from PubChem (CID 116599827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).