[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

C16H13FN4O — CID 46269691

IUPAC[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O/c1-10-2-4-11(5-3-10)14-19-16(18)21(20-14)15(22)12-6-8-13(17)9-7-12/h2-9H,1H3,(H2,18,19,20)
InChIKeyOSDBZKRBBYUCAG-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.66
Rot. Bonds2

About [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 46269691) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
PubChem CID46269691
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O/c1-10-2-4-11(5-3-10)14-19-16(18)21(20-14)15(22)12-6-8-13(17)9-7-12/h2-9H,1H3,(H2,18,19,20)
InChIKeyOSDBZKRBBYUCAG-UHFFFAOYSA-N
XLogP2.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 71463332
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-phenylmethanone
CID 71253732
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
CID 50751070
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(2-fluorophenyl)methanone
CID 46269774
1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-diphenylethanone
CID 46269706
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 50751047
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-(4-ethynylphenyl)methanone
CID 71463340
5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
CID 828555
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
CID 753286
[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 146020299
(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-fluorophenyl)methanone
CID 674648
(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone
CID 765576

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (CID 46269691) is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is Cc1ccc(-c2nc(N)n(C(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is OSDBZKRBBYUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c1-10-2-4-11(5-3-10)14-19-16(18)21(20-14)15(22)12-6-8-13(17)9-7-12/h2-9H,1H3,(H2,18,19,20).
What are the key properties of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 296.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).