5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one

C9H16N4O — CID 82840904

IUPAC5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(N)n(C2CCCCC2)c1=O
InChIInChI=1S/C9H16N4O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,11)
InChIKeySWPDXYZOGCTHLO-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.67
Rot. Bonds1

About 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one

5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 82840904) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one
PubChem CID82840904
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(N)n(C2CCCCC2)c1=O
InChIInChI=1S/C9H16N4O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,11)
InChIKeySWPDXYZOGCTHLO-UHFFFAOYSA-N
XLogP0.67
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one (CID 82840904) is 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(N)n(C2CCCCC2)c1=O.
What is the InChIKey of 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is SWPDXYZOGCTHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,11).
What are the key properties of 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one?
5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyclohexyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 82840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).