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

C16H29N3 — CID 58109992

IUPAC5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)C(C)(C(C)C)CC(C)C(C)C2
InChIInChI=1S/C16H29N3/c1-10(2)15-17-14-8-12(5)13(6)9-16(7,11(3)4)19(14)18-15/h10-13H,8-9H2,1-7H3
InChIKeyDDTSAPKGMWIICS-UHFFFAOYSA-N
MW263.43 g/mol
LogP3.99
Rot. Bonds2

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

5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 58109992) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
PubChem CID58109992
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)C(C)(C(C)C)CC(C)C(C)C2
InChIInChI=1S/C16H29N3/c1-10(2)15-17-14-8-12(5)13(6)9-16(7,11(3)4)19(14)18-15/h10-13H,8-9H2,1-7H3
InChIKeyDDTSAPKGMWIICS-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 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) is 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is CC(C)c1nc2n(n1)C(C)(C(C)C)CC(C)C(C)C2.
What is the InChIKey of 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is DDTSAPKGMWIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-10(2)15-17-14-8-12(5)13(6)9-16(7,11(3)4)19(14)18-15/h10-13H,8-9H2,1-7H3.
What are the key properties of 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 263.43 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-2,5-di(propan-2-yl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 58109992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).