4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole

C6H9N3O — CID 131043364

IUPAC4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CO1
InChIInChI=1S/C6H9N3O/c1-9-4-7-8-6(9)2-5-3-10-5/h4-5H,2-3H2,1H3
InChIKeyPNLOBFGVGUUUAA-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.24
Rot. Bonds2

About 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole

4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole (PubChem CID 131043364) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole
PubChem CID131043364
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CO1
InChIInChI=1S/C6H9N3O/c1-9-4-7-8-6(9)2-5-3-10-5/h4-5H,2-3H2,1H3
InChIKeyPNLOBFGVGUUUAA-UHFFFAOYSA-N
XLogP-0.24
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole (CID 131043364) is 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole is Cn1cnnc1CC1CO1.
What is the InChIKey of 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole?
The InChIKey is PNLOBFGVGUUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-9-4-7-8-6(9)2-5-3-10-5/h4-5H,2-3H2,1H3.
What are the key properties of 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole has a molecular weight of 139.16 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 131043364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).