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

C8H8BrN3S2 — CID 130771180

IUPAC3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccsc2Br)n[nH]1
InChIInChI=1S/C8H8BrN3S2/c1-5-10-8(12-11-5)14-4-6-2-3-13-7(6)9/h2-3H,4H2,1H3,(H,10,11,12)
InChIKeyMSNGARKIZPDQQH-UHFFFAOYSA-N
MW290.21 g/mol
LogP3.23
Rot. Bonds3

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

3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 130771180) has the molecular formula C8H8BrN3S2 and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID130771180
Molecular FormulaC8H8BrN3S2
Molecular Weight290.21 g/mol
Exact Mass288.93
IUPAC Name3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccsc2Br)n[nH]1
InChIInChI=1S/C8H8BrN3S2/c1-5-10-8(12-11-5)14-4-6-2-3-13-7(6)9/h2-3H,4H2,1H3,(H,10,11,12)
InChIKeyMSNGARKIZPDQQH-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 130771180) is 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2ccsc2Br)n[nH]1.
What is the InChIKey of 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is MSNGARKIZPDQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S2/c1-5-10-8(12-11-5)14-4-6-2-3-13-7(6)9/h2-3H,4H2,1H3,(H,10,11,12).
What are the key properties of 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 290.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 130771180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).