3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one

C11H19N3O2 — CID 137017895

IUPAC3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C11H19N3O2/c1-2-16-11(7-5-3-4-6-8-11)9-12-10(15)14-13-9/h2-8H2,1H3,(H2,12,13,14,15)
InChIKeyMBUQSFRSWSGEIJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.68
Rot. Bonds3

About 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017895) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017895
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C11H19N3O2/c1-2-16-11(7-5-3-4-6-8-11)9-12-10(15)14-13-9/h2-8H2,1H3,(H2,12,13,14,15)
InChIKeyMBUQSFRSWSGEIJ-UHFFFAOYSA-N
XLogP1.68
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Methyloxan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136288562
3-(1-Ethoxycyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017881
3-(1-Ethoxy-4-methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017883
3-(1-Methoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017885
3-(1-Ethoxycyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017888
3-(1-Ethoxy-3-methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017892
3-(1-Ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017896
3-[Cyclohexyl(methoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137017897
3-[Cyclohexyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137017898
3-(1-Methoxycyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017899

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017895) is 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one is CCOC1(c2n[nH]c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MBUQSFRSWSGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-16-11(7-5-3-4-6-8-11)9-12-10(15)14-13-9/h2-8H2,1H3,(H2,12,13,14,15).
What are the key properties of 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 225.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycycloheptyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).