3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one

C11H20N4O — CID 50953206

IUPAC3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](C1CCCCC1)n1c(CN)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-8(9-5-3-2-4-6-9)15-10(7-12)13-14-11(15)16/h8-9H,2-7,12H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyLZFIDTNDRXFOQW-QMMMGPOBSA-N
MW224.31 g/mol
LogP1.17
Rot. Bonds3

About 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50953206) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one
PubChem CID50953206
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](C1CCCCC1)n1c(CN)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-8(9-5-3-2-4-6-9)15-10(7-12)13-14-11(15)16/h8-9H,2-7,12H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyLZFIDTNDRXFOQW-QMMMGPOBSA-N
XLogP1.17
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one (CID 50953206) is 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one is C[C@@H](C1CCCCC1)n1c(CN)n[nH]c1=O.
What is the InChIKey of 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LZFIDTNDRXFOQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(9-5-3-2-4-6-9)15-10(7-12)13-14-11(15)16/h8-9H,2-7,12H2,1H3,(H,14,16)/t8-/m0/s1.
What are the key properties of 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50953206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).