1,5-bis(3-methylbutyl)triazole

C12H23N3 — CID 122630242

IUPAC1,5-bis(3-methylbutyl)triazole
SMILESCC(C)CCc1cnnn1CCC(C)C
InChIInChI=1S/C12H23N3/c1-10(2)5-6-12-9-13-14-15(12)8-7-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyYMHOKEILVNQBPU-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.91
Rot. Bonds6

About 1,5-bis(3-methylbutyl)triazole

1,5-bis(3-methylbutyl)triazole (PubChem CID 122630242) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1,5-bis(3-methylbutyl)triazole.

Molecular Properties

Compound Name1,5-bis(3-methylbutyl)triazole
PubChem CID122630242
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1,5-bis(3-methylbutyl)triazole
SMILESCC(C)CCc1cnnn1CCC(C)C
InChIInChI=1S/C12H23N3/c1-10(2)5-6-12-9-13-14-15(12)8-7-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyYMHOKEILVNQBPU-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-methylbutyl)triazole?
The IUPAC name of 1,5-bis(3-methylbutyl)triazole (CID 122630242) is 1,5-bis(3-methylbutyl)triazole.
What is the SMILES notation for 1,5-bis(3-methylbutyl)triazole?
The canonical SMILES for 1,5-bis(3-methylbutyl)triazole is CC(C)CCc1cnnn1CCC(C)C.
What is the InChIKey of 1,5-bis(3-methylbutyl)triazole?
The InChIKey is YMHOKEILVNQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-10(2)5-6-12-9-13-14-15(12)8-7-11(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1,5-bis(3-methylbutyl)triazole?
1,5-bis(3-methylbutyl)triazole has a molecular weight of 209.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-methylbutyl)triazole is sourced from PubChem (CID 122630242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).