3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole

C9H17N3 — CID 118203039

IUPAC3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole
SMILESCc1nc(C)n(CCC(C)C)n1
InChIInChI=1S/C9H17N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h7H,5-6H2,1-4H3
InChIKeyTZAOXYZVJWUVLY-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.94
Rot. Bonds3

About 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole

3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole (PubChem CID 118203039) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole
PubChem CID118203039
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole
SMILESCc1nc(C)n(CCC(C)C)n1
InChIInChI=1S/C9H17N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h7H,5-6H2,1-4H3
InChIKeyTZAOXYZVJWUVLY-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole (CID 118203039) is 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole is Cc1nc(C)n(CCC(C)C)n1.
What is the InChIKey of 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole?
The InChIKey is TZAOXYZVJWUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h7H,5-6H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole?
3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-methylbutyl)-1,2,4-triazole is sourced from PubChem (CID 118203039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).