4-(oxiran-2-ylmethyl)-2H-triazole

C5H7N3O — CID 18953329

IUPAC4-(oxiran-2-ylmethyl)-2H-triazole
SMILESc1n[nH]nc1CC1CO1
InChIInChI=1S/C5H7N3O/c1(5-3-9-5)4-2-6-8-7-4/h2,5H,1,3H2,(H,6,7,8)
InChIKeyJIGPZKTXHFLAGF-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.25
Rot. Bonds2

About 4-(oxiran-2-ylmethyl)-2H-triazole

4-(oxiran-2-ylmethyl)-2H-triazole (PubChem CID 18953329) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-2H-triazole
PubChem CID18953329
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name4-(oxiran-2-ylmethyl)-2H-triazole
SMILESc1n[nH]nc1CC1CO1
InChIInChI=1S/C5H7N3O/c1(5-3-9-5)4-2-6-8-7-4/h2,5H,1,3H2,(H,6,7,8)
InChIKeyJIGPZKTXHFLAGF-UHFFFAOYSA-N
XLogP-0.25
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(oxiran-2-ylmethyl)-2H-triazole?
The IUPAC name of 4-(oxiran-2-ylmethyl)-2H-triazole (CID 18953329) is 4-(oxiran-2-ylmethyl)-2H-triazole.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-2H-triazole?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-2H-triazole is c1n[nH]nc1CC1CO1.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-2H-triazole?
The InChIKey is JIGPZKTXHFLAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1(5-3-9-5)4-2-6-8-7-4/h2,5H,1,3H2,(H,6,7,8).
What are the key properties of 4-(oxiran-2-ylmethyl)-2H-triazole?
4-(oxiran-2-ylmethyl)-2H-triazole has a molecular weight of 125.13 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-2H-triazole is sourced from PubChem (CID 18953329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).