5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole

C12H21N3 — CID 118680753

IUPAC5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1(C)CCCCc2c(nnn2C)C1
InChIInChI=1S/C12H21N3/c1-4-12(2)8-6-5-7-11-10(9-12)13-14-15(11)3/h4-9H2,1-3H3
InChIKeyKDELWIZFDXWSNX-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.50
Rot. Bonds1

About 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole

5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 118680753) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

Compound Name5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole
PubChem CID118680753
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole
SMILESCCC1(C)CCCCc2c(nnn2C)C1
InChIInChI=1S/C12H21N3/c1-4-12(2)8-6-5-7-11-10(9-12)13-14-15(11)3/h4-9H2,1-3H3
InChIKeyKDELWIZFDXWSNX-UHFFFAOYSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole?
The IUPAC name of 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole (CID 118680753) is 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole.
What is the SMILES notation for 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole?
The canonical SMILES for 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole is CCC1(C)CCCCc2c(nnn2C)C1.
What is the InChIKey of 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole?
The InChIKey is KDELWIZFDXWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-4-12(2)8-6-5-7-11-10(9-12)13-14-15(11)3/h4-9H2,1-3H3.
What are the key properties of 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole?
5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 207.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 118680753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).