3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole

C9H17N3O — CID 20744889

IUPAC3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole
SMILESCc1ncn(C(C)OCC(C)C)n1
InChIInChI=1S/C9H17N3O/c1-7(2)5-13-9(4)12-6-10-8(3)11-12/h6-7,9H,5H2,1-4H3
InChIKeySKOIXBPYHPDKJQ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.78
Rot. Bonds4

About 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole

3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole (PubChem CID 20744889) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole
PubChem CID20744889
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole
SMILESCc1ncn(C(C)OCC(C)C)n1
InChIInChI=1S/C9H17N3O/c1-7(2)5-13-9(4)12-6-10-8(3)11-12/h6-7,9H,5H2,1-4H3
InChIKeySKOIXBPYHPDKJQ-UHFFFAOYSA-N
XLogP1.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole (CID 20744889) is 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole is Cc1ncn(C(C)OCC(C)C)n1.
What is the InChIKey of 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole?
The InChIKey is SKOIXBPYHPDKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(2)5-13-9(4)12-6-10-8(3)11-12/h6-7,9H,5H2,1-4H3.
What are the key properties of 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole?
3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(2-methylpropoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 20744889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).