[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C16H17BrN4O3S — CID 56519274

IUPAC[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1nnn(-c2ccc(Br)cc2)c1C1CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H17BrN4O3S/c17-12-3-5-13(6-4-12)21-15(11-1-2-11)14(18-19-21)16(22)20-7-9-25(23,24)10-8-20/h3-6,11H,1-2,7-10H2
InChIKeyIJGYADZLEDXSEK-UHFFFAOYSA-N
MW425.31 g/mol
LogP1.78
Rot. Bonds3

About [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 56519274) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID56519274
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC Name[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1nnn(-c2ccc(Br)cc2)c1C1CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H17BrN4O3S/c17-12-3-5-13(6-4-12)21-15(11-1-2-11)14(18-19-21)16(22)20-7-9-25(23,24)10-8-20/h3-6,11H,1-2,7-10H2
InChIKeyIJGYADZLEDXSEK-UHFFFAOYSA-N
XLogP1.78
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-cyclopropyl-1-phenyltriazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 75428023
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119504331
3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
CID 119221057
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide
CID 119509494
1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 52814311
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119509493
1-(4-bromophenyl)-5-cyclopropyl-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119514720
[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 86874602
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
(5-cyclopropyl-1-phenyltriazol-4-yl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572067
[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400755
5-cyclopropyl-1-(4-fluorophenyl)-N-(2-sulfamoylethyl)triazole-4-carboxamide
CID 51130190

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 56519274) is [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1nnn(-c2ccc(Br)cc2)c1C1CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is IJGYADZLEDXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c17-12-3-5-13(6-4-12)21-15(11-1-2-11)14(18-19-21)16(22)20-7-9-25(23,24)10-8-20/h3-6,11H,1-2,7-10H2.
What are the key properties of [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 425.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 56519274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).