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

C14H31N3 — CID 165027699

IUPACethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC.CC.CC.Cn1nnc2c1CCCCCC2
InChIInChI=1S/C9H15N3.2C2H6.CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;2*1-2;/h2-7H2,1H3;2*1-2H3;1H4
InChIKeyMDOZSIQANTZUIO-UHFFFAOYSA-N
MW241.42 g/mol
LogP4.16
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 165027699) has the molecular formula C14H31N3 and a molecular weight of 241.42 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 CID165027699
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC Nameethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESC.CC.CC.Cn1nnc2c1CCCCCC2
InChIInChI=1S/C9H15N3.2C2H6.CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;2*1-2;/h2-7H2,1H3;2*1-2H3;1H4
InChIKeyMDOZSIQANTZUIO-UHFFFAOYSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 160943184
ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
CID 162053604
1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
CID 170738950
5-ethyl-1,5-dimethyl-6,7,8,9-tetrahydro-4H-cycloocta[d]triazole
CID 118680753
12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 145016385
4-fluoro-3-methyl-4-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
CID 167018337
3-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 13110863
N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide
CID 130008635
N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide
CID 155186756
2,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]imidazole
CID 166685535
6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole
CID 155417997
3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886

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 165027699) 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.CC.CC.Cn1nnc2c1CCCCCC2.
What is the InChIKey of ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is MDOZSIQANTZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.2C2H6.CH4/c1-12-9-7-5-3-2-4-6-8(9)10-11-12;2*1-2;/h2-7H2,1H3;2*1-2H3;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 241.42 g/mol, XLogP of 4.16, 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 165027699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).