(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate

C20H18N4O3 — CID 126564468

IUPAC(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate
SMILESCC(=O)OCc1nnn2c1-c1ccccc1N(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C20H18N4O3/c1-14(25)27-13-17-20-16-9-5-6-10-18(16)23(11-15-7-3-2-4-8-15)19(26)12-24(20)22-21-17/h2-10H,11-13H2,1H3
InChIKeyFBKGGGOXZXPGGT-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.56
Rot. Bonds4

About (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate

(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate (PubChem CID 126564468) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate.

Molecular Properties

Compound Name(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate
PubChem CID126564468
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate
SMILESCC(=O)OCc1nnn2c1-c1ccccc1N(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C20H18N4O3/c1-14(25)27-13-17-20-16-9-5-6-10-18(16)23(11-15-7-3-2-4-8-15)19(26)12-24(20)22-21-17/h2-10H,11-13H2,1H3
InChIKeyFBKGGGOXZXPGGT-UHFFFAOYSA-N
XLogP2.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate?
The IUPAC name of (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate (CID 126564468) is (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate.
What is the SMILES notation for (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate?
The canonical SMILES for (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate is CC(=O)OCc1nnn2c1-c1ccccc1N(Cc1ccccc1)C(=O)C2.
What is the InChIKey of (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate?
The InChIKey is FBKGGGOXZXPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(25)27-13-17-20-16-9-5-6-10-18(16)23(11-15-7-3-2-4-8-15)19(26)12-24(20)22-21-17/h2-10H,11-13H2,1H3.
What are the key properties of (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate?
(7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate has a molecular weight of 362.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-6-oxo-5H-triazolo[1,5-d][1,4]benzodiazepin-1-yl)methyl acetate is sourced from PubChem (CID 126564468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).