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

C7H7N7O3 — CID 90951093

IUPAC(5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)9-11-13(5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3
InChIKeyHJNQZTNCWQCKOR-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.14
Rot. Bonds2

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

(5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 90951093) has the molecular formula C7H7N7O3 and a molecular weight of 237.18 g/mol. Its IUPAC name is (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID90951093
Molecular FormulaC7H7N7O3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name(5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)9-11-13(5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3
InChIKeyHJNQZTNCWQCKOR-UHFFFAOYSA-N
XLogP-0.14
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.14
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 (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 90951093) is (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is CCc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1.
What is the InChIKey of (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is HJNQZTNCWQCKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)9-11-13(5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3.
What are the key properties of (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
(5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 237.18 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 90951093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).