4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

C12H9BrN4S — CID 79839091

IUPAC4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCc1sc(-c2ncn[nH]2)nc1-c1ccccc1Br
InChIInChI=1S/C12H9BrN4S/c1-7-10(8-4-2-3-5-9(8)13)16-12(18-7)11-14-6-15-17-11/h2-6H,1H3,(H,14,15,17)
InChIKeyYYRVIGPWIDVIQH-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.67
Rot. Bonds2

About 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 79839091) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID79839091
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCc1sc(-c2ncn[nH]2)nc1-c1ccccc1Br
InChIInChI=1S/C12H9BrN4S/c1-7-10(8-4-2-3-5-9(8)13)16-12(18-7)11-14-6-15-17-11/h2-6H,1H3,(H,14,15,17)
InChIKeyYYRVIGPWIDVIQH-UHFFFAOYSA-N
XLogP3.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 79839091) is 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is Cc1sc(-c2ncn[nH]2)nc1-c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is YYRVIGPWIDVIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c1-7-10(8-4-2-3-5-9(8)13)16-12(18-7)11-14-6-15-17-11/h2-6H,1H3,(H,14,15,17).
What are the key properties of 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 321.20 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 79839091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).