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

C5H6N4O3 — CID 1382047

IUPAC1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H6N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
InChIKeyLSBLHAUYFVFQSJ-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.22
Rot. Bonds3

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

1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one (PubChem CID 1382047) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one
PubChem CID1382047
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H6N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
InChIKeyLSBLHAUYFVFQSJ-UHFFFAOYSA-N
XLogP-0.22
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.22
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 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one?
The IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one (CID 1382047) is 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one?
The canonical SMILES for 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one is CC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one?
The InChIKey is LSBLHAUYFVFQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3.
What are the key properties of 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one?
1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one has a molecular weight of 170.13 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one is sourced from PubChem (CID 1382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).