(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone

C6H5N7O3 — CID 91242925

IUPAC(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C6H5N7O3/c1-4-5(13(15)16)12(10-8-4)6(14)11-3-2-7-9-11/h2-3H,1H3
InChIKeyLPPXUPJSUNAKSZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP-0.40
Rot. Bonds1

About (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone

(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91242925) has the molecular formula C6H5N7O3 and a molecular weight of 223.15 g/mol. Its IUPAC name is (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91242925
Molecular FormulaC6H5N7O3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C6H5N7O3/c1-4-5(13(15)16)12(10-8-4)6(14)11-3-2-7-9-11/h2-3H,1H3
InChIKeyLPPXUPJSUNAKSZ-UHFFFAOYSA-N
XLogP-0.40
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-0.40
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 91242925) is (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone is Cc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is LPPXUPJSUNAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N7O3/c1-4-5(13(15)16)12(10-8-4)6(14)11-3-2-7-9-11/h2-3H,1H3.
What are the key properties of (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
(4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 223.15 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91242925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).