ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C17H41N3 — CID 160943184

IUPACethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC.C.CC.CC.CC.Cn1nnc2c1CCCCCC2
InChIInChI=1S/C9H15N3.3C2H6.2CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;3*1-2;;/h2-7H2,1H3;3*1-2H3;2*1H4
InChIKeySUTWAXRBSVHGHW-UHFFFAOYSA-N
MW287.54 g/mol
LogP5.82
Rot. Bonds

About ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 160943184) has the molecular formula C17H41N3 and a molecular weight of 287.54 g/mol. Its IUPAC name is ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Nameethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID160943184
Molecular FormulaC17H41N3
Molecular Weight287.54 g/mol
Exact Mass287.33
IUPAC Nameethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC.C.CC.CC.CC.Cn1nnc2c1CCCCCC2
InChIInChI=1S/C9H15N3.3C2H6.2CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;3*1-2;;/h2-7H2,1H3;3*1-2H3;2*1H4
InChIKeySUTWAXRBSVHGHW-UHFFFAOYSA-N
XLogP5.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 160943184) is ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is C.C.CC.CC.CC.Cn1nnc2c1CCCCCC2.
What is the InChIKey of ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is SUTWAXRBSVHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.3C2H6.2CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;3*1-2;;/h2-7H2,1H3;3*1-2H3;2*1H4.
What are the key properties of ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 287.54 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 160943184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).