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Brotizolam

C15H10BrClN4S — CID 2451

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKeyUMSGKTJDUHERQW-UHFFFAOYSA-N
MW393.70 g/mol
LogP4.40
Rot. Bonds1

About Brotizolam

Brotizolam (PubChem CID 2451) has the molecular formula C15H10BrClN4S and a molecular weight of 393.70 g/mol. Its IUPAC name is 4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound NameBrotizolam
PubChem CID2451
Molecular FormulaC15H10BrClN4S
Molecular Weight393.70 g/mol
Exact Mass391.95
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKeyUMSGKTJDUHERQW-UHFFFAOYSA-N
XLogP4.40
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Etizolam
CID 3307
2-Ethyl-9-methyl-4-phenyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
CID 827322
Flubrotizolam
CID 3044878
6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-(4-(3-methoxypropyl)-1-piperazinyl)-, monomethanesulfonate
CID 11948854
9-methyl-4-phenyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
CID 10221338
4-[2-(4-Butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 10624368
4-(2-Chloro-phenyl)-2-[2-(4-isobutyl-phenyl)-ethyl]-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 10695884
4-(2-Chloro-phenyl)-9-methyl-2-trimethylsilanylethynyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 14851899
4-(2-Chloro-phenyl)-2-ethynyl-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 14851902

Frequently Asked Questions

What is the IUPAC name of Brotizolam?
The IUPAC name of Brotizolam (CID 2451) is 4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for Brotizolam?
The canonical SMILES for Brotizolam is Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of Brotizolam?
The InChIKey is UMSGKTJDUHERQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3.
What are the key properties of Brotizolam?
Brotizolam has a molecular weight of 393.70 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Brotizolam is sourced from PubChem (CID 2451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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