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

C14H24N4O2 — CID 102655321

IUPAC3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCC1(Cc2n[nH]c(=O)n2C2CCOC2)CCCCC1
InChIInChI=1S/C14H24N4O2/c15-10-14(5-2-1-3-6-14)8-12-16-17-13(19)18(12)11-4-7-20-9-11/h11H,1-10,15H2,(H,17,19)
InChIKeyVTTAQNCKQYHIDO-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.98
Rot. Bonds4

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

3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655321) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655321
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCC1(Cc2n[nH]c(=O)n2C2CCOC2)CCCCC1
InChIInChI=1S/C14H24N4O2/c15-10-14(5-2-1-3-6-14)8-12-16-17-13(19)18(12)11-4-7-20-9-11/h11H,1-10,15H2,(H,17,19)
InChIKeyVTTAQNCKQYHIDO-UHFFFAOYSA-N
XLogP0.98
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655321) is 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCC1(Cc2n[nH]c(=O)n2C2CCOC2)CCCCC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is VTTAQNCKQYHIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c15-10-14(5-2-1-3-6-14)8-12-16-17-13(19)18(12)11-4-7-20-9-11/h11H,1-10,15H2,(H,17,19).
What are the key properties of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 280.37 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).