3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C8H14N4 — CID 130621038

IUPAC3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCc1nnc2n1CCCN(C)C2
InChIInChI=1S/C8H14N4/c1-7-9-10-8-6-11(2)4-3-5-12(7)8/h3-6H2,1-2H3
InChIKeyDGYQYQCIXBRHRA-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.42
Rot. Bonds

About 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 130621038) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID130621038
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCc1nnc2n1CCCN(C)C2
InChIInChI=1S/C8H14N4/c1-7-9-10-8-6-11(2)4-3-5-12(7)8/h3-6H2,1-2H3
InChIKeyDGYQYQCIXBRHRA-UHFFFAOYSA-N
XLogP0.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 130621038) is 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is Cc1nnc2n1CCCN(C)C2.
What is the InChIKey of 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is DGYQYQCIXBRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-7-9-10-8-6-11(2)4-3-5-12(7)8/h3-6H2,1-2H3.
What are the key properties of 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 166.23 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 130621038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).