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

C6H6N4 — CID 45087595

IUPAC9H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC1=Cn2cnnc2CN=C1
InChIInChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1-3,5H,4H2
InChIKeyJRRDTCHKNKJPOG-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.33
Rot. Bonds

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

9H-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 45087595) 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-a][1,4]diazepine.

Molecular Properties

Compound Name9H-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID45087595
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name9H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC1=Cn2cnnc2CN=C1
InChIInChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1-3,5H,4H2
InChIKeyJRRDTCHKNKJPOG-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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Frequently Asked Questions

What is the IUPAC name of 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 45087595) is 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine is C1=Cn2cnnc2CN=C1.
What is the InChIKey of 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is JRRDTCHKNKJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-7-4-6-9-8-5-10(6)3-1/h1-3,5H,4H2.
What are the key properties of 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
9H-[1,2,4]triazolo[4,3-a][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-a][1,4]diazepine is sourced from PubChem (CID 45087595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).