1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one

C12H13FN4O2 — CID 110486515

IUPAC1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one
SMILESNc1ncn(C(=O)CCCOc2ccccc2F)n1
InChIInChI=1S/C12H13FN4O2/c13-9-4-1-2-5-10(9)19-7-3-6-11(18)17-8-15-12(14)16-17/h1-2,4-5,8H,3,6-7H2,(H2,14,16)
InChIKeyDSRKIEJDCREZGG-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.50
Rot. Bonds5

About 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one

1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one (PubChem CID 110486515) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one
PubChem CID110486515
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one
SMILESNc1ncn(C(=O)CCCOc2ccccc2F)n1
InChIInChI=1S/C12H13FN4O2/c13-9-4-1-2-5-10(9)19-7-3-6-11(18)17-8-15-12(14)16-17/h1-2,4-5,8H,3,6-7H2,(H2,14,16)
InChIKeyDSRKIEJDCREZGG-UHFFFAOYSA-N
XLogP1.50
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenoxy)butan-2-one
CID 28948853
4-(2-fluorophenoxy)butanethioamide
CID 24711611
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
3-(2-fluorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43793598
ethyl 2-[ethyl-[3-(2-fluorophenoxy)propanoyl]amino]acetate
CID 61012668
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
CID 55956319
N-(1-aminopropan-2-yl)-4-(2-fluorophenoxy)-N-methylbutanamide;hydrochloride
CID 119584118
2-[4-(2-fluorophenoxy)butanoylamino]acetic acid
CID 110466152
N-(2-aminoethyl)-3-(2-fluorophenoxy)propanamide;hydrochloride
CID 119382925
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
7-(2-fluorophenoxy)-N-hydroxyheptanamide
CID 39357269

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one (CID 110486515) is 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one is Nc1ncn(C(=O)CCCOc2ccccc2F)n1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one?
The InChIKey is DSRKIEJDCREZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c13-9-4-1-2-5-10(9)19-7-3-6-11(18)17-8-15-12(14)16-17/h1-2,4-5,8H,3,6-7H2,(H2,14,16).
What are the key properties of 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one?
1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one has a molecular weight of 264.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 110486515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).