1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one

C7H7N7O3 — CID 56695802

IUPAC1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cnc(-n2ncc([N+](=O)[O-])n2)n1
InChIInChI=1S/C7H7N7O3/c1-5(15)3-12-4-8-7(11-12)13-9-2-6(10-13)14(16)17/h2,4H,3H2,1H3
InChIKeyOSZDHKVYBIKBJL-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.64
Rot. Bonds4

About 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one

1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one (PubChem CID 56695802) has the molecular formula C7H7N7O3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one
PubChem CID56695802
Molecular FormulaC7H7N7O3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cnc(-n2ncc([N+](=O)[O-])n2)n1
InChIInChI=1S/C7H7N7O3/c1-5(15)3-12-4-8-7(11-12)13-9-2-6(10-13)14(16)17/h2,4H,3H2,1H3
InChIKeyOSZDHKVYBIKBJL-UHFFFAOYSA-N
XLogP-0.64
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569
2-(4-nitrotriazol-2-yl)benzamide
CID 175803473
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
1-chloro-3-(4-nitrotriazol-2-yl)propan-2-ol
CID 14458225
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
1-(5-nitropyrimidin-2-yl)propan-2-one
CID 63198896
4-(5-nitroimidazol-1-yl)butan-2-one
CID 163575690
2-methyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77075252
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-chloro-4-methyl-5-[(4-nitrotriazol-2-yl)methyl]pyrimidine
CID 162520441

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one (CID 56695802) is 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one is CC(=O)Cn1cnc(-n2ncc([N+](=O)[O-])n2)n1.
What is the InChIKey of 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one?
The InChIKey is OSZDHKVYBIKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O3/c1-5(15)3-12-4-8-7(11-12)13-9-2-6(10-13)14(16)17/h2,4H,3H2,1H3.
What are the key properties of 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one?
1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one has a molecular weight of 237.18 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrotriazol-2-yl)-1,2,4-triazol-1-yl]propan-2-one is sourced from PubChem (CID 56695802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).