1-ethyl-5-methyl-4-nitrotriazole

C5H8N4O2 — CID 22086905

IUPAC1-ethyl-5-methyl-4-nitrotriazole
SMILESCCn1nnc([N+](=O)[O-])c1C
InChIInChI=1S/C5H8N4O2/c1-3-8-4(2)5(6-7-8)9(10)11/h3H2,1-2H3
InChIKeyKFSZMEVTBSJDHD-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.51
Rot. Bonds2

About 1-ethyl-5-methyl-4-nitrotriazole

1-ethyl-5-methyl-4-nitrotriazole (PubChem CID 22086905) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 1-ethyl-5-methyl-4-nitrotriazole.

Molecular Properties

Compound Name1-ethyl-5-methyl-4-nitrotriazole
PubChem CID22086905
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name1-ethyl-5-methyl-4-nitrotriazole
SMILESCCn1nnc([N+](=O)[O-])c1C
InChIInChI=1S/C5H8N4O2/c1-3-8-4(2)5(6-7-8)9(10)11/h3H2,1-2H3
InChIKeyKFSZMEVTBSJDHD-UHFFFAOYSA-N
XLogP0.51
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-5-methyl-4-nitrotriazole?
The IUPAC name of 1-ethyl-5-methyl-4-nitrotriazole (CID 22086905) is 1-ethyl-5-methyl-4-nitrotriazole.
What is the SMILES notation for 1-ethyl-5-methyl-4-nitrotriazole?
The canonical SMILES for 1-ethyl-5-methyl-4-nitrotriazole is CCn1nnc([N+](=O)[O-])c1C.
What is the InChIKey of 1-ethyl-5-methyl-4-nitrotriazole?
The InChIKey is KFSZMEVTBSJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-3-8-4(2)5(6-7-8)9(10)11/h3H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-4-nitrotriazole?
1-ethyl-5-methyl-4-nitrotriazole has a molecular weight of 156.15 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-4-nitrotriazole is sourced from PubChem (CID 22086905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).