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

C16H29N3 — CID 58109988

IUPAC7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)CCC(C)(C)CC2(C)C(C)C
InChIInChI=1S/C16H29N3/c1-11(2)13-17-14-16(7,12(3)4)10-15(5,6)8-9-19(14)18-13/h11-12H,8-10H2,1-7H3
InChIKeyPLIYFKHLGDDPPV-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.14
Rot. Bonds2

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

7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 58109988) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID58109988
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)CCC(C)(C)CC2(C)C(C)C
InChIInChI=1S/C16H29N3/c1-11(2)13-17-14-16(7,12(3)4)10-15(5,6)8-9-19(14)18-13/h11-12H,8-10H2,1-7H3
InChIKeyPLIYFKHLGDDPPV-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 58109988) is 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is CC(C)c1nc2n(n1)CCC(C)(C)CC2(C)C(C)C.
What is the InChIKey of 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is PLIYFKHLGDDPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-11(2)13-17-14-16(7,12(3)4)10-15(5,6)8-9-19(14)18-13/h11-12H,8-10H2,1-7H3.
What are the key properties of 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 263.43 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 58109988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).