1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone

C16H13FN4O — CID 82370547

IUPAC1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nnc(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C16H13FN4O/c1-10(22)12-3-2-4-14(9-12)21-16(18)15(19-20-21)11-5-7-13(17)8-6-11/h2-9H,18H2,1H3
InChIKeyUOKJZZADCWVOFP-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.86
Rot. Bonds3

About 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone

1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone (PubChem CID 82370547) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone
PubChem CID82370547
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nnc(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C16H13FN4O/c1-10(22)12-3-2-4-14(9-12)21-16(18)15(19-20-21)11-5-7-13(17)8-6-11/h2-9H,18H2,1H3
InChIKeyUOKJZZADCWVOFP-UHFFFAOYSA-N
XLogP2.86
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-5-(4-fluorophenyl)triazol-4-amine
CID 82370255
3,5-bis(4-fluorophenyl)triazol-4-amine
CID 82370214
3-(3-fluorophenyl)-5-phenyltriazol-4-amine
CID 82370249
1-[4-(5-amino-4-pyridin-4-yltriazol-1-yl)phenyl]ethanone
CID 82370009
N-(3-acetylphenyl)-5-amino-1-(4-fluorophenyl)triazole-4-carboxamide
CID 17014902
3-(4-fluorophenyl)-5-phenyltriazol-4-amine
CID 82370208
3-(3-chlorophenyl)-5-(4-methylphenyl)triazol-4-amine
CID 82370797
3-(2,6-dimethylphenyl)-5-(4-fluorophenyl)triazol-4-amine
CID 82370384
3-(4-fluorophenyl)-5-pyridin-4-yltriazol-4-amine
CID 82370226
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)triazol-4-amine
CID 82370210
5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
3-(3-chlorophenyl)-5-(3,4-dimethylphenyl)triazol-4-amine
CID 82370798

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone (CID 82370547) is 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone is CC(=O)c1cccc(-n2nnc(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone?
The InChIKey is UOKJZZADCWVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c1-10(22)12-3-2-4-14(9-12)21-16(18)15(19-20-21)11-5-7-13(17)8-6-11/h2-9H,18H2,1H3.
What are the key properties of 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone?
1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone has a molecular weight of 296.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-4-(4-fluorophenyl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 82370547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).