4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

C11H20N4O — CID 50969424

IUPAC4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C11H20N4O/c1-12-7-10-13-14-11(16)15(10)8-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,14,16)
InChIKeyZRZQDSFQDSUKCX-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.87
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50969424) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID50969424
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C11H20N4O/c1-12-7-10-13-14-11(16)15(10)8-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,14,16)
InChIKeyZRZQDSFQDSUKCX-UHFFFAOYSA-N
XLogP0.87
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 50969424) is 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZRZQDSFQDSUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-12-7-10-13-14-11(16)15(10)8-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,14,16).
What are the key properties of 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50969424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).