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

C6H8N4O3 — CID 3733887

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKeyTVOPQTRZSBLUNV-UHFFFAOYSA-N
MW184.16 g/mol
LogP0.17
Rot. Bonds4

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

4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one (PubChem CID 3733887) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
PubChem CID3733887
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKeyTVOPQTRZSBLUNV-UHFFFAOYSA-N
XLogP0.17
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 50.17
H-Bond Donors ≤ 50
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 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one (CID 3733887) is 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one is CC(=O)CCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is TVOPQTRZSBLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3.
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one?
4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 184.16 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 3733887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).