7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C13H12N4O2 — CID 18937618

IUPAC7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCCCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C13H12N4O2/c1-2-3-7-4-5-8-9(6-7)14-13(19)11-10(12(8)18)15-17-16-11/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyZBEAEPCMBWIQPO-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.11
Rot. Bonds2

About 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18937618) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18937618
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCCCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C13H12N4O2/c1-2-3-7-4-5-8-9(6-7)14-13(19)11-10(12(8)18)15-17-16-11/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyZBEAEPCMBWIQPO-UHFFFAOYSA-N
XLogP1.11
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18937618) is 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is CCCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is ZBEAEPCMBWIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-3-7-4-5-8-9(6-7)14-13(19)11-10(12(8)18)15-17-16-11/h4-6H,2-3H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 256.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18937618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).