1-(1-butoxyethyl)-3-methyl-1,2,4-triazole

C9H17N3O — CID 20744888

IUPAC1-(1-butoxyethyl)-3-methyl-1,2,4-triazole
SMILESCCCCOC(C)n1cnc(C)n1
InChIInChI=1S/C9H17N3O/c1-4-5-6-13-9(3)12-7-10-8(2)11-12/h7,9H,4-6H2,1-3H3
InChIKeyPWXVXQIQQTWRTF-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.92
Rot. Bonds5

About 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole

1-(1-butoxyethyl)-3-methyl-1,2,4-triazole (PubChem CID 20744888) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-butoxyethyl)-3-methyl-1,2,4-triazole
PubChem CID20744888
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1-butoxyethyl)-3-methyl-1,2,4-triazole
SMILESCCCCOC(C)n1cnc(C)n1
InChIInChI=1S/C9H17N3O/c1-4-5-6-13-9(3)12-7-10-8(2)11-12/h7,9H,4-6H2,1-3H3
InChIKeyPWXVXQIQQTWRTF-UHFFFAOYSA-N
XLogP1.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.92
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-(1-butoxyethyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole (CID 20744888) is 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole is CCCCOC(C)n1cnc(C)n1.
What is the InChIKey of 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole?
The InChIKey is PWXVXQIQQTWRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-5-6-13-9(3)12-7-10-8(2)11-12/h7,9H,4-6H2,1-3H3.
What are the key properties of 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole?
1-(1-butoxyethyl)-3-methyl-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxyethyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 20744888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).