ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine

C18H35N3 — CID 158751453

IUPACethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C
InChIInChI=1S/C16H29N3.C2H6/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-2/h10-13H,8-9H2,1-7H3;1-2H3
InChIKeyINNLTKXUHMFJRZ-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.02
Rot. Bonds2

About ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine

ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 158751453) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Nameethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
PubChem CID158751453
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Nameethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C
InChIInChI=1S/C16H29N3.C2H6/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-2/h10-13H,8-9H2,1-7H3;1-2H3
InChIKeyINNLTKXUHMFJRZ-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 22972731
6,7,9-Trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 58109982
7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 58109988
5,7,8-Trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 58109992
9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 58110006
(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine
CID 58110008
3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656147
7,9,9-Trimethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 68186931
7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 118410741
8-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126639375
9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126641684
5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 134492261

Frequently Asked Questions

What is the IUPAC name of ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine (CID 158751453) is ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is CC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C.
What is the InChIKey of ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is INNLTKXUHMFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3.C2H6/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-2/h10-13H,8-9H2,1-7H3;1-2H3.
What are the key properties of ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 293.50 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 158751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).