4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole

C13H23N3 — CID 123987407

IUPAC4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole
SMILESCCC(C)CC1CCCC(n2cnnc2)C1
InChIInChI=1S/C13H23N3/c1-3-11(2)7-12-5-4-6-13(8-12)16-9-14-15-10-16/h9-13H,3-8H2,1-2H3
InChIKeyNZANHSGWDVHSIW-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.45
Rot. Bonds4

About 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole

4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole (PubChem CID 123987407) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole
PubChem CID123987407
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole
SMILESCCC(C)CC1CCCC(n2cnnc2)C1
InChIInChI=1S/C13H23N3/c1-3-11(2)7-12-5-4-6-13(8-12)16-9-14-15-10-16/h9-13H,3-8H2,1-2H3
InChIKeyNZANHSGWDVHSIW-UHFFFAOYSA-N
XLogP3.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole (CID 123987407) is 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole is CCC(C)CC1CCCC(n2cnnc2)C1.
What is the InChIKey of 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is NZANHSGWDVHSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-3-11(2)7-12-5-4-6-13(8-12)16-9-14-15-10-16/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole?
4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 221.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylbutyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 123987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).