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

C10H8ClFN4O — CID 110488800

IUPAC1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
SMILESNc1ncn(C(=O)Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H8ClFN4O/c11-7-2-1-6(8(12)4-7)3-9(17)16-5-14-10(13)15-16/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyZMNCSNZNIWPGHM-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.54
Rot. Bonds2

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

1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone (PubChem CID 110488800) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
PubChem CID110488800
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC Name1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
SMILESNc1ncn(C(=O)Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H8ClFN4O/c11-7-2-1-6(8(12)4-7)3-9(17)16-5-14-10(13)15-16/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyZMNCSNZNIWPGHM-UHFFFAOYSA-N
XLogP1.54
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone (CID 110488800) is 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone is Nc1ncn(C(=O)Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone?
The InChIKey is ZMNCSNZNIWPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c11-7-2-1-6(8(12)4-7)3-9(17)16-5-14-10(13)15-16/h1-2,4-5H,3H2,(H2,13,15).
What are the key properties of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone?
1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone has a molecular weight of 254.65 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 110488800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).