3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H10BrN3S2 — CID 4775445

IUPAC3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1sc(-c2n[nH]c(=S)n2C)cc1Br
InChIInChI=1S/C9H10BrN3S2/c1-3-6-5(10)4-7(15-6)8-11-12-9(14)13(8)2/h4H,3H2,1-2H3,(H,12,14)
InChIKeyGMWKMHQQGPPPPS-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.53
Rot. Bonds2

About 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775445) has the molecular formula C9H10BrN3S2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4775445
Molecular FormulaC9H10BrN3S2
Molecular Weight304.24 g/mol
Exact Mass302.95
IUPAC Name3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1sc(-c2n[nH]c(=S)n2C)cc1Br
InChIInChI=1S/C9H10BrN3S2/c1-3-6-5(10)4-7(15-6)8-11-12-9(14)13(8)2/h4H,3H2,1-2H3,(H,12,14)
InChIKeyGMWKMHQQGPPPPS-UHFFFAOYSA-N
XLogP3.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 4775445) is 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCc1sc(-c2n[nH]c(=S)n2C)cc1Br.
What is the InChIKey of 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GMWKMHQQGPPPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S2/c1-3-6-5(10)4-7(15-6)8-11-12-9(14)13(8)2/h4H,3H2,1-2H3,(H,12,14).
What are the key properties of 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 304.24 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).