2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol

C8H13BrN4O2S — CID 103099305

IUPAC2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H13BrN4O2S/c1-2-3-6(5-16)4-12-7(9)10-8(11-12)13(14)15/h6,16H,2-5H2,1H3
InChIKeyFOHPAXXNPUDHIN-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.29
Rot. Bonds6

About 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol

2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol (PubChem CID 103099305) has the molecular formula C8H13BrN4O2S and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
PubChem CID103099305
Molecular FormulaC8H13BrN4O2S
Molecular Weight309.19 g/mol
Exact Mass307.99
IUPAC Name2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H13BrN4O2S/c1-2-3-6(5-16)4-12-7(9)10-8(11-12)13(14)15/h6,16H,2-5H2,1H3
InChIKeyFOHPAXXNPUDHIN-UHFFFAOYSA-N
XLogP2.29
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.29
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

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
CID 103099316
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 103098310
5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
CID 103099209
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
1-[2-(bromomethyl)pentyl]-6-nitroindazole
CID 65010798
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
CID 12649238

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol?
The IUPAC name of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol (CID 103099305) is 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol is CCCC(CS)Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol?
The InChIKey is FOHPAXXNPUDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2S/c1-2-3-6(5-16)4-12-7(9)10-8(11-12)13(14)15/h6,16H,2-5H2,1H3.
What are the key properties of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol?
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol has a molecular weight of 309.19 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol is sourced from PubChem (CID 103099305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).