[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol

C9H8BrN5O3S — CID 133385433

IUPAC[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrN5O3S/c1-14-7(4-16)12-13-9(14)19-8-6(10)2-5(3-11-8)15(17)18/h2-3,16H,4H2,1H3
InChIKeyNKZCRQGHEHELSN-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.52
Rot. Bonds4

About [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 133385433) has the molecular formula C9H8BrN5O3S and a molecular weight of 346.17 g/mol. Its IUPAC name is [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID133385433
Molecular FormulaC9H8BrN5O3S
Molecular Weight346.17 g/mol
Exact Mass344.95
IUPAC Name[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrN5O3S/c1-14-7(4-16)12-13-9(14)19-8-6(10)2-5(3-11-8)15(17)18/h2-3,16H,4H2,1H3
InChIKeyNKZCRQGHEHELSN-UHFFFAOYSA-N
XLogP1.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385417
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534428
1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
CID 79523633
3-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitropyridin-2-amine
CID 103908160
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
2-bromo-3-ethoxy-5-nitropyridine
CID 119000292

Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol (CID 133385433) is [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1Sc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is NKZCRQGHEHELSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O3S/c1-14-7(4-16)12-13-9(14)19-8-6(10)2-5(3-11-8)15(17)18/h2-3,16H,4H2,1H3.
What are the key properties of [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 346.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).