5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine

C18H12BrN5O2S — CID 53082547

IUPAC5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccccc1Br
InChIInChI=1S/C18H12BrN5O2S/c19-11-3-1-2-4-13(11)24-17(20)16(22-23-24)18-21-12(8-27-18)10-5-6-14-15(7-10)26-9-25-14/h1-8H,9,20H2
InChIKeyWGUORZIRAPOGQD-UHFFFAOYSA-N
MW442.30 g/mol
LogP4.13
Rot. Bonds3

About 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine

5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine (PubChem CID 53082547) has the molecular formula C18H12BrN5O2S and a molecular weight of 442.30 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine
PubChem CID53082547
Molecular FormulaC18H12BrN5O2S
Molecular Weight442.30 g/mol
Exact Mass440.99
IUPAC Name5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccccc1Br
InChIInChI=1S/C18H12BrN5O2S/c19-11-3-1-2-4-13(11)24-17(20)16(22-23-24)18-21-12(8-27-18)10-5-6-14-15(7-10)26-9-25-14/h1-8H,9,20H2
InChIKeyWGUORZIRAPOGQD-UHFFFAOYSA-N
XLogP4.13
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine
CID 53082549
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-amine
CID 7184943
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034256
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
CID 16832866
5-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)triazol-4-amine
CID 53082527
5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 45499510
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
CID 20944699
5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034220
5-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034218

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine (CID 53082547) is 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine is Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccccc1Br.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine?
The InChIKey is WGUORZIRAPOGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2S/c19-11-3-1-2-4-13(11)24-17(20)16(22-23-24)18-21-12(8-27-18)10-5-6-14-15(7-10)26-9-25-14/h1-8H,9,20H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine?
5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine has a molecular weight of 442.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine is sourced from PubChem (CID 53082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).