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

C13H22N4O2 — CID 102655306

IUPAC3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCC1CCC(c2n[nH]c(=O)n2C2CCOC2)CC1
InChIInChI=1S/C13H22N4O2/c14-7-9-1-3-10(4-2-9)12-15-16-13(18)17(12)11-5-6-19-8-11/h9-11H,1-8,14H2,(H,16,18)
InChIKeyOJDFSTXBJPODPD-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.77
Rot. Bonds3

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

3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655306) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655306
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCC1CCC(c2n[nH]c(=O)n2C2CCOC2)CC1
InChIInChI=1S/C13H22N4O2/c14-7-9-1-3-10(4-2-9)12-15-16-13(18)17(12)11-5-6-19-8-11/h9-11H,1-8,14H2,(H,16,18)
InChIKeyOJDFSTXBJPODPD-UHFFFAOYSA-N
XLogP0.77
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655306) is 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCC1CCC(c2n[nH]c(=O)n2C2CCOC2)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OJDFSTXBJPODPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c14-7-9-1-3-10(4-2-9)12-15-16-13(18)17(12)11-5-6-19-8-11/h9-11H,1-8,14H2,(H,16,18).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 266.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).