3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol

C6H9BrN4O2S — CID 103099316

IUPAC3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
SMILESCC(CS)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C6H9BrN4O2S/c1-4(3-14)2-10-5(7)8-6(9-10)11(12)13/h4,14H,2-3H2,1H3
InChIKeyIHMDKVGGAAVKSR-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.51
Rot. Bonds4

About 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol (PubChem CID 103099316) has the molecular formula C6H9BrN4O2S and a molecular weight of 281.14 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
PubChem CID103099316
Molecular FormulaC6H9BrN4O2S
Molecular Weight281.14 g/mol
Exact Mass279.96
IUPAC Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
SMILESCC(CS)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C6H9BrN4O2S/c1-4(3-14)2-10-5(7)8-6(9-10)11(12)13/h4,14H,2-3H2,1H3
InChIKeyIHMDKVGGAAVKSR-UHFFFAOYSA-N
XLogP1.51
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
CID 103099305
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 103098310
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
CID 12649238
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol (CID 103099316) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol is CC(CS)Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol?
The InChIKey is IHMDKVGGAAVKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O2S/c1-4(3-14)2-10-5(7)8-6(9-10)11(12)13/h4,14H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol?
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol has a molecular weight of 281.14 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol is sourced from PubChem (CID 103099316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).