(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone

C9H7FN4O — CID 765576

IUPAC(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C9H7FN4O/c10-7-3-1-6(2-4-7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13)
InChIKeyVDNZVIAFNRSCPE-UHFFFAOYSA-N
MW206.18 g/mol
LogP0.69
Rot. Bonds1

About (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone (PubChem CID 765576) has the molecular formula C9H7FN4O and a molecular weight of 206.18 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone
PubChem CID765576
Molecular FormulaC9H7FN4O
Molecular Weight206.18 g/mol
Exact Mass206.06
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone
SMILESNc1nncn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C9H7FN4O/c10-7-3-1-6(2-4-7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13)
InChIKeyVDNZVIAFNRSCPE-UHFFFAOYSA-N
XLogP0.69
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone (CID 765576) is (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone is Nc1nncn1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone?
The InChIKey is VDNZVIAFNRSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O/c10-7-3-1-6(2-4-7)8(15)14-5-12-13-9(14)11/h1-5H,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone has a molecular weight of 206.18 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 765576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).