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

C12H20N4O2 — CID 81481774

IUPAC3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CCOC2)CCCCC1
InChIInChI=1S/C12H20N4O2/c13-12(5-2-1-3-6-12)10-14-15-11(17)16(10)9-4-7-18-8-9/h9H,1-8,13H2,(H,15,17)
InChIKeyBHQCKPUWGOMYRV-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.65
Rot. Bonds2

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

3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 81481774) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID81481774
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CCOC2)CCCCC1
InChIInChI=1S/C12H20N4O2/c13-12(5-2-1-3-6-12)10-14-15-11(17)16(10)9-4-7-18-8-9/h9H,1-8,13H2,(H,15,17)
InChIKeyBHQCKPUWGOMYRV-UHFFFAOYSA-N
XLogP0.65
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(oxolan-3-yl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479890
3-(2-aminopropan-2-yl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481767
3-(1-aminocyclopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 81481906
3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102654985
3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655083
3-[(1S,2S)-1-amino-2-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655140
3-[(1S)-1-amino-3-methylbutyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655170
3-(5-aminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655227
3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655306
3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102655321
3-(1,5-diaminopentyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 113721112

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 81481774) is 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NC1(c2n[nH]c(=O)n2C2CCOC2)CCCCC1.
What is the InChIKey of 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is BHQCKPUWGOMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c13-12(5-2-1-3-6-12)10-14-15-11(17)16(10)9-4-7-18-8-9/h9H,1-8,13H2,(H,15,17).
What are the key properties of 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).