5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole

C7H13N3O — CID 107939360

IUPAC5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole
SMILESCCCOCc1n[nH]c(C)n1
InChIInChI=1S/C7H13N3O/c1-3-4-11-5-7-8-6(2)9-10-7/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyWCZLHTACEWDJAE-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.04
Rot. Bonds4

About 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole

5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole (PubChem CID 107939360) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole
PubChem CID107939360
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole
SMILESCCCOCc1n[nH]c(C)n1
InChIInChI=1S/C7H13N3O/c1-3-4-11-5-7-8-6(2)9-10-7/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyWCZLHTACEWDJAE-UHFFFAOYSA-N
XLogP1.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole (CID 107939360) is 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole is CCCOCc1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole?
The InChIKey is WCZLHTACEWDJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-3-4-11-5-7-8-6(2)9-10-7/h3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole?
5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole has a molecular weight of 155.20 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propoxymethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 107939360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).