3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C8H8BrN3S2 — CID 2819882

IUPAC3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(Br)s2)n1C
InChIInChI=1S/C8H8BrN3S2/c1-12-7(10-11-8(12)13-2)5-3-4-6(9)14-5/h3-4H,1-2H3
InChIKeyVZQIMUIKXQUWKC-UHFFFAOYSA-N
MW290.21 g/mol
LogP3.03
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 2819882) has the molecular formula C8H8BrN3S2 and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID2819882
Molecular FormulaC8H8BrN3S2
Molecular Weight290.21 g/mol
Exact Mass288.93
IUPAC Name3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(Br)s2)n1C
InChIInChI=1S/C8H8BrN3S2/c1-12-7(10-11-8(12)13-2)5-3-4-6(9)14-5/h3-4H,1-2H3
InChIKeyVZQIMUIKXQUWKC-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid
CID 2822907
3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 25270498
2-(5-bromothiophen-2-yl)-1-methylimidazole
CID 129415994
3-(5-bromothiophen-2-yl)-6-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139459
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393174
3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 974834
3-(5-bromothiophen-2-yl)-4-propyl-1,2,4-triazole
CID 115395179
3-(5-bromothiophen-2-yl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117144382
4,5-dibromo-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707672
2-(5-bromothiophen-2-yl)-3-methylimidazo[4,5-b]pyridine
CID 117164520
1-(5-bromothiophen-2-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2676461
7-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)imidazo[1,2-a]pyridine
CID 141435584

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 2819882) is 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2ccc(Br)s2)n1C.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is VZQIMUIKXQUWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S2/c1-12-7(10-11-8(12)13-2)5-3-4-6(9)14-5/h3-4H,1-2H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 290.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2819882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).