9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine

C10H16N4 — CID 22972726

IUPAC9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC(C)(C)C1N=CCCn2cnnc21
InChIInChI=1S/C10H16N4/c1-10(2,3)8-9-13-12-7-14(9)6-4-5-11-8/h5,7-8H,4,6H2,1-3H3
InChIKeyABKXVKHIPHOFFE-UHFFFAOYSA-N
MW192.27 g/mol
LogP1.84
Rot. Bonds

About 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine

9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 22972726) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID22972726
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC(C)(C)C1N=CCCn2cnnc21
InChIInChI=1S/C10H16N4/c1-10(2,3)8-9-13-12-7-14(9)6-4-5-11-8/h5,7-8H,4,6H2,1-3H3
InChIKeyABKXVKHIPHOFFE-UHFFFAOYSA-N
XLogP1.84
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 22972726) is 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine is CC(C)(C)C1N=CCCn2cnnc21.
What is the InChIKey of 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is ABKXVKHIPHOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-10(2,3)8-9-13-12-7-14(9)6-4-5-11-8/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 192.27 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 22972726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).