3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one

C10H11FN4O — CID 81480456

IUPAC3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C10H11FN4O/c1-6(12)9-13-14-10(16)15(9)8-4-2-3-7(11)5-8/h2-6H,12H2,1H3,(H,14,16)
InChIKeyXKTBKVDXYOQLRU-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.72
Rot. Bonds2

About 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one

3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81480456) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID81480456
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C10H11FN4O/c1-6(12)9-13-14-10(16)15(9)8-4-2-3-7(11)5-8/h2-6H,12H2,1H3,(H,14,16)
InChIKeyXKTBKVDXYOQLRU-UHFFFAOYSA-N
XLogP0.72
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 81480456) is 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XKTBKVDXYOQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c1-6(12)9-13-14-10(16)15(9)8-4-2-3-7(11)5-8/h2-6H,12H2,1H3,(H,14,16).
What are the key properties of 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 222.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).