1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane

C14H29N3 — CID 170738950

IUPAC1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
SMILESCC.CC.CC1CCCCCc2c1nnn2C
InChIInChI=1S/C10H17N3.2C2H6/c1-8-6-4-3-5-7-9-10(8)11-12-13(9)2;2*1-2/h8H,3-7H2,1-2H3;2*1-2H3
InChIKeyWOSXVEGNCMRCDG-UHFFFAOYSA-N
MW239.41 g/mol
LogP4.09
Rot. Bonds

About 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane

1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane (PubChem CID 170738950) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane.

Molecular Properties

Compound Name1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
PubChem CID170738950
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
SMILESCC.CC.CC1CCCCCc2c1nnn2C
InChIInChI=1S/C10H17N3.2C2H6/c1-8-6-4-3-5-7-9-10(8)11-12-13(9)2;2*1-2/h8H,3-7H2,1-2H3;2*1-2H3
InChIKeyWOSXVEGNCMRCDG-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane?
The IUPAC name of 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane (CID 170738950) is 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane.
What is the SMILES notation for 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane?
The canonical SMILES for 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane is CC.CC.CC1CCCCCc2c1nnn2C.
What is the InChIKey of 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane?
The InChIKey is WOSXVEGNCMRCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3.2C2H6/c1-8-6-4-3-5-7-9-10(8)11-12-13(9)2;2*1-2/h8H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane?
1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane has a molecular weight of 239.41 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane is sourced from PubChem (CID 170738950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).