3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one

C13H24N4O — CID 102655310

IUPAC3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCC(CN)CC2)n[nH]c1=O
InChIInChI=1S/C13H24N4O/c1-2-3-8-17-12(15-16-13(17)18)11-6-4-10(9-14)5-7-11/h10-11H,2-9,14H2,1H3,(H,16,18)
InChIKeyHSXAIOGJZBHZBU-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.60
Rot. Bonds5

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

3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102655310) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID102655310
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCC(CN)CC2)n[nH]c1=O
InChIInChI=1S/C13H24N4O/c1-2-3-8-17-12(15-16-13(17)18)11-6-4-10(9-14)5-7-11/h10-11H,2-9,14H2,1H3,(H,16,18)
InChIKeyHSXAIOGJZBHZBU-UHFFFAOYSA-N
XLogP1.60
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50955538
4-(cyclohexylmethyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50969424
4-(cyclohexylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976295
4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 71756222
rac-3-(((1R,2R)-2-aminocyclohexyl)methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 132314029
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
5-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50953206
4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 71756223
3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655315
5-(((1S,2S)-2-Aminocyclohexyl)methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 132314030
4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 137944261
4-[(1S)-1-cyclohexylethyl]-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50962934

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one (CID 102655310) is 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(C2CCC(CN)CC2)n[nH]c1=O.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is HSXAIOGJZBHZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-2-3-8-17-12(15-16-13(17)18)11-6-4-10(9-14)5-7-11/h10-11H,2-9,14H2,1H3,(H,16,18).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one?
3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 252.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).