3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one

C12H22N4O — CID 81480300

IUPAC3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2(N)CCCCC2)n[nH]c1=O
InChIInChI=1S/C12H22N4O/c1-2-3-9-16-10(14-15-11(16)17)12(13)7-5-4-6-8-12/h2-9,13H2,1H3,(H,15,17)
InChIKeyOQULYZDAMSZXCJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.49
Rot. Bonds4

About 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one

3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 81480300) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID81480300
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2(N)CCCCC2)n[nH]c1=O
InChIInChI=1S/C12H22N4O/c1-2-3-9-16-10(14-15-11(16)17)12(13)7-5-4-6-8-12/h2-9,13H2,1H3,(H,15,17)
InChIKeyOQULYZDAMSZXCJ-UHFFFAOYSA-N
XLogP1.49
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one (CID 81480300) is 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(C2(N)CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is OQULYZDAMSZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-3-9-16-10(14-15-11(16)17)12(13)7-5-4-6-8-12/h2-9,13H2,1H3,(H,15,17).
What are the key properties of 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one?
3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 238.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).