9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C6H6N4 — CID 123438707

IUPAC9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC1=Cn2cnnc2CC=N1
InChIInChI=1S/C6H6N4/c1-2-7-3-4-10-5-8-9-6(1)10/h2-5H,1H2
InChIKeyQXPQDBFEQXDUJL-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.33
Rot. Bonds

About 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

9H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 123438707) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID123438707
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC1=Cn2cnnc2CC=N1
InChIInChI=1S/C6H6N4/c1-2-7-3-4-10-5-8-9-6(1)10/h2-5H,1H2
InChIKeyQXPQDBFEQXDUJL-UHFFFAOYSA-N
XLogP0.33
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethenyl-3-methyl-4H-1,2,4-triazole
CID 14545259
9H-[1,2,4]Triazolo[4,3-a][1,4]diazepine
CID 45087595
7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 54002540
1-Ethenyl-5-propan-2-yl-1,2,4-triazole
CID 58336971
(E)-2-(3-methyl-1,2,4-triazol-4-yl)ethenamine
CID 89340277
3-Ethyl-4-prop-1-enyl-1,2,4-triazole
CID 124014672
N-[(Z)-2-(3-methyl-1,2,4-triazol-4-yl)ethenyl]methanimine
CID 126703160
N-[(Z)-2-(4-methyl-1,2,4-triazol-3-yl)ethenyl]methanimine
CID 132003071
1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylethanimine
CID 134267974
2-(1-Ethenyl-1,2,4-triazol-3-yl)acetonitrile
CID 139440180
3,4-Bis(ethenyl)-1,2,4-triazole
CID 139543293
7H-pyrrolo[2,1-c][1,2,4]triazole
CID 139833633

Frequently Asked Questions

What is the IUPAC name of 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 123438707) is 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine is C1=Cn2cnnc2CC=N1.
What is the InChIKey of 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is QXPQDBFEQXDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-7-3-4-10-5-8-9-6(1)10/h2-5H,1H2.
What are the key properties of 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
9H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 134.14 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 123438707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).