4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine

C11H9N7O2S — CID 25369450

IUPAC4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
SMILESCn1cnc([N+](=O)[O-])c1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C11H9N7O2S/c1-17-6-13-9(18(19)20)10(17)21-11-14-8(15-16-11)7-2-4-12-5-3-7/h2-6H,1H3,(H,14,15,16)
InChIKeyYORZTCJPWCFNLS-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.66
Rot. Bonds4

About 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine

4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 25369450) has the molecular formula C11H9N7O2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID25369450
Molecular FormulaC11H9N7O2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
SMILESCn1cnc([N+](=O)[O-])c1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C11H9N7O2S/c1-17-6-13-9(18(19)20)10(17)21-11-14-8(15-16-11)7-2-4-12-5-3-7/h2-6H,1H3,(H,14,15,16)
InChIKeyYORZTCJPWCFNLS-UHFFFAOYSA-N
XLogP1.66
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.66
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

Triazole, 7f
CID 42618080
2-{[5-(tert-butyl)-4H-1,2,4-triazol-3-yl]thio}-3-nitropyridine
CID 2743230
3-(5-((4-(Hydroxy(oxido)amino)-1-methyl-1H-imidazol-5-yl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)pyridine
CID 364626
5-Nitro-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-pyridine
CID 716982
5-nitro-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}pyridine
CID 1298255
2-{[5-(tert-butyl)-4H-1,2,4-triazol-3-yl]thio}-5-nitropyridine
CID 2743199
2-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-3-methylpyridine
CID 901971
N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide
CID 2800652
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
CID 4780937
2-[(4-Ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
CID 893995
3-[4-Methyl-5-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-5-oct-1-ynyl-pyridine
CID 172054303
4-[4-Methyl-5-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)-ethylsulfanyl]-4h-[1,2,4]triazol-3-yl]pyridine
CID 46218438

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine (CID 25369450) is 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine is Cn1cnc([N+](=O)[O-])c1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is YORZTCJPWCFNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O2S/c1-17-6-13-9(18(19)20)10(17)21-11-14-8(15-16-11)7-2-4-12-5-3-7/h2-6H,1H3,(H,14,15,16).
What are the key properties of 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 303.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 25369450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).