2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine

C13H8FN5O2S — CID 4780937

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C13H8FN5O2S/c14-9-5-2-1-4-8(9)11-16-13(18-17-11)22-12-10(19(20)21)6-3-7-15-12/h1-7H,(H,16,17,18)
InChIKeyRRYPZNJEFAOHNG-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.07
Rot. Bonds4

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine (PubChem CID 4780937) has the molecular formula C13H8FN5O2S and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
PubChem CID4780937
Molecular FormulaC13H8FN5O2S
Molecular Weight317.31 g/mol
Exact Mass317.04
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C13H8FN5O2S/c14-9-5-2-1-4-8(9)11-16-13(18-17-11)22-12-10(19(20)21)6-3-7-15-12/h1-7H,(H,16,17,18)
InChIKeyRRYPZNJEFAOHNG-UHFFFAOYSA-N
XLogP3.07
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.07
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'}

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Related Compounds

N-(5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 10171940
N-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 10286315
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
3-(2,6-Difluoro-benzylsulfanyl)-5-pyridin-2-yl-[1,2,4]triazol-4-ylamine
CID 936192
3-(2-Fluoro-benzylsulfanyl)-5-pyridin-2-yl-[1,2,4]triazol-4-ylamine
CID 938002
2-{[5-(tert-butyl)-4H-1,2,4-triazol-3-yl]thio}-3-nitropyridine
CID 2743230
5-Nitro-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-pyridine
CID 716982
3-{4-methyl-5-[(2-nitrobenzyl)thio]-4H-1,2,4-triazol-3-yl}pyridine
CID 758299
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 3485462
2-[5-(2,4-Dichloro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-5-nitro-pyridine
CID 2942776
3-(4-methyl-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)pyridine
CID 892584
4-Methyl-3-[(4-nitrophenyl)methylthio]-5-(4-pyridyl)-1,2,4-triazole
CID 736288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine (CID 4780937) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine is O=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
The InChIKey is RRYPZNJEFAOHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O2S/c14-9-5-2-1-4-8(9)11-16-13(18-17-11)22-12-10(19(20)21)6-3-7-15-12/h1-7H,(H,16,17,18).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine has a molecular weight of 317.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine is sourced from PubChem (CID 4780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).