3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

C12H15N5O3 — CID 102654988

IUPAC3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-2-4-10(13)11-14-15-12(18)16(11)8-5-3-6-9(7-8)17(19)20/h3,5-7,10H,2,4,13H2,1H3,(H,15,18)
InChIKeyLGCRCSBQFOURDX-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.27
Rot. Bonds5

About 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102654988) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
PubChem CID102654988
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(N)c1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-2-4-10(13)11-14-15-12(18)16(11)8-5-3-6-9(7-8)17(19)20/h3,5-7,10H,2,4,13H2,1H3,(H,15,18)
InChIKeyLGCRCSBQFOURDX-UHFFFAOYSA-N
XLogP1.27
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (CID 102654988) is 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is CCCC(N)c1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LGCRCSBQFOURDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-4-10(13)11-14-15-12(18)16(11)8-5-3-6-9(7-8)17(19)20/h3,5-7,10H,2,4,13H2,1H3,(H,15,18).
What are the key properties of 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 277.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).