1-(butoxymethyl)-1,2,4-triazole

C7H13N3O — CID 20581916

IUPAC1-(butoxymethyl)-1,2,4-triazole
SMILESCCCCOCn1cncn1
InChIInChI=1S/C7H13N3O/c1-2-3-4-11-7-10-6-8-5-9-10/h5-6H,2-4,7H2,1H3
InChIKeyXBUAMFTUPJSTTO-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.05
Rot. Bonds5

About 1-(butoxymethyl)-1,2,4-triazole

1-(butoxymethyl)-1,2,4-triazole (PubChem CID 20581916) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(butoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(butoxymethyl)-1,2,4-triazole
PubChem CID20581916
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name1-(butoxymethyl)-1,2,4-triazole
SMILESCCCCOCn1cncn1
InChIInChI=1S/C7H13N3O/c1-2-3-4-11-7-10-6-8-5-9-10/h5-6H,2-4,7H2,1H3
InChIKeyXBUAMFTUPJSTTO-UHFFFAOYSA-N
XLogP1.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(butoxymethyl)-1,2,4-triazole?
The IUPAC name of 1-(butoxymethyl)-1,2,4-triazole (CID 20581916) is 1-(butoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(butoxymethyl)-1,2,4-triazole?
The canonical SMILES for 1-(butoxymethyl)-1,2,4-triazole is CCCCOCn1cncn1.
What is the InChIKey of 1-(butoxymethyl)-1,2,4-triazole?
The InChIKey is XBUAMFTUPJSTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-2-3-4-11-7-10-6-8-5-9-10/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-(butoxymethyl)-1,2,4-triazole?
1-(butoxymethyl)-1,2,4-triazole has a molecular weight of 155.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 20581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).