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

C10H11FN4O — CID 136999576

IUPAC5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11FN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyBBELXPHVZAETNV-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.20
Rot. Bonds3

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

5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999576) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID136999576
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11FN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyBBELXPHVZAETNV-UHFFFAOYSA-N
XLogP0.20
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Fluorophenyl)-3-(2-phenyl-3,4-dihydropyrazol-5-yl)urea
CID 2360016
2-(4-Fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 2800797
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
2-[4-(2-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3846659
N1,N4-diphenyl-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11292679
1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea
CID 12449017
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 4269177
1-(2,4-Difluorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 47075722
1-[3-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea
CID 47075723
1-(2-fluorophenyl)-3-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)urea
CID 71793298
5-[(phenylamino)methyl]-2-propyl-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 135658261
2-(3-methylbutyl)-5-[(phenylamino)methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 135658782

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 136999576) is 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is NCCc1nn(-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is BBELXPHVZAETNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16).
What are the key properties of 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 222.22 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).