3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine

C12H22N4 — CID 80541548

IUPAC3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(CCN)c1nncn1C1CCCCC1
InChIInChI=1S/C12H22N4/c1-10(7-8-13)12-15-14-9-16(12)11-5-3-2-4-6-11/h9-11H,2-8,13H2,1H3
InChIKeyKPGNXUVSGSFDLY-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.24
Rot. Bonds4

About 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine

3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 80541548) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID80541548
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(CCN)c1nncn1C1CCCCC1
InChIInChI=1S/C12H22N4/c1-10(7-8-13)12-15-14-9-16(12)11-5-3-2-4-6-11/h9-11H,2-8,13H2,1H3
InChIKeyKPGNXUVSGSFDLY-UHFFFAOYSA-N
XLogP2.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine (CID 80541548) is 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine is CC(CCN)c1nncn1C1CCCCC1.
What is the InChIKey of 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is KPGNXUVSGSFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-10(7-8-13)12-15-14-9-16(12)11-5-3-2-4-6-11/h9-11H,2-8,13H2,1H3.
What are the key properties of 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine?
3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 222.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 80541548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).