7H-[1,2,4]triazolo[4,3-a][1,4]diazepine

C6H6N4 — CID 54002540

IUPAC7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC1=Cn2cnnc2C=NC1
InChIInChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1,3-5H,2H2
InChIKeyKMQATUUICBYGGD-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.18
Rot. Bonds

About 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine

7H-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 54002540) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID54002540
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC1=Cn2cnnc2C=NC1
InChIInChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1,3-5H,2H2
InChIKeyKMQATUUICBYGGD-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
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
6-ethenyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 68709462
5-ethenyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 90201343
9H-[1,2,4]triazolo[4,3-a]azepine
CID 91201848
6-bromo-5H-[1,2,4]triazolo[4,3-c]pyrimidine
CID 117630031
N-[5-methyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 118674821
9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 123438707
[1,2,4]Triazolo[4,3-d][1,4]oxazepine
CID 123581349
N-(5-methyl-2-prop-1-enyl-1,2,4-triazol-3-yl)methanimine
CID 123617120
4-Buta-1,3-dienyl-3-methyl-1,2,4-triazole
CID 123802732
1-Buta-1,3-dienyl-5-methyl-1,2,4-triazole
CID 123844108

Frequently Asked Questions

What is the IUPAC name of 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 54002540) is 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine is C1=Cn2cnnc2C=NC1.
What is the InChIKey of 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is KMQATUUICBYGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1,3-5H,2H2.
What are the key properties of 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
7H-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 134.14 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 54002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).