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

C9H5BrN4S2 — CID 62944454

IUPAC4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(-c3ncn[nH]3)n2)s1
InChIInChI=1S/C9H5BrN4S2/c10-7-2-1-6(16-7)5-3-15-9(13-5)8-11-4-12-14-8/h1-4H,(H,11,12,14)
InChIKeyVLSIIUDXFVPIRX-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.42
Rot. Bonds2

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

4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 62944454) has the molecular formula C9H5BrN4S2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID62944454
Molecular FormulaC9H5BrN4S2
Molecular Weight313.21 g/mol
Exact Mass311.91
IUPAC Name4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(-c3ncn[nH]3)n2)s1
InChIInChI=1S/C9H5BrN4S2/c10-7-2-1-6(16-7)5-3-15-9(13-5)8-11-4-12-14-8/h1-4H,(H,11,12,14)
InChIKeyVLSIIUDXFVPIRX-UHFFFAOYSA-N
XLogP3.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 62944454) is 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is Brc1ccc(-c2csc(-c3ncn[nH]3)n2)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is VLSIIUDXFVPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4S2/c10-7-2-1-6(16-7)5-3-15-9(13-5)8-11-4-12-14-8/h1-4H,(H,11,12,14).
What are the key properties of 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 313.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 62944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).