benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

C25H20ClN5O2 — CID 52933655

IUPACbenzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIInChI=1S/C25H20ClN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-8-4-2-5-9-17)27-22(18-10-6-3-7-11-18)20-14-19(26)12-13-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32)
InChIKeySTQVKFGTBRGCGB-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.01
Rot. Bonds4

About benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52933655) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52933655
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Namebenzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIInChI=1S/C25H20ClN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-8-4-2-5-9-17)27-22(18-10-6-3-7-11-18)20-14-19(26)12-13-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32)
InChIKeySTQVKFGTBRGCGB-UHFFFAOYSA-N
XLogP5.01
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52933655) is benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is STQVKFGTBRGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-8-4-2-5-9-17)27-22(18-10-6-3-7-11-18)20-14-19(26)12-13-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32).
What are the key properties of benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 457.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52933655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).