4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole

C5H6N4O3 — CID 88640240

IUPAC4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole
SMILESCC1OC1c1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C5H6N4O3/c1-2-4(12-2)3-5(9(10)11)7-8-6-3/h2,4H,1H3,(H,6,7,8)
InChIKeyWXSUFXMPTGUHKE-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.17
Rot. Bonds2

About 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole

4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole (PubChem CID 88640240) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole.

Molecular Properties

Compound Name4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole
PubChem CID88640240
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole
SMILESCC1OC1c1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C5H6N4O3/c1-2-4(12-2)3-5(9(10)11)7-8-6-3/h2,4H,1H3,(H,6,7,8)
InChIKeyWXSUFXMPTGUHKE-UHFFFAOYSA-N
XLogP0.17
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.17
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole?
The IUPAC name of 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole (CID 88640240) is 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole.
What is the SMILES notation for 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole?
The canonical SMILES for 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole is CC1OC1c1n[nH]nc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole?
The InChIKey is WXSUFXMPTGUHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-2-4(12-2)3-5(9(10)11)7-8-6-3/h2,4H,1H3,(H,6,7,8).
What are the key properties of 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole?
4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole has a molecular weight of 170.13 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole is sourced from PubChem (CID 88640240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).