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

C14H11N5O3S — CID 86343196

IUPAC5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(COc3ccccc3)n2)nc1
InChIInChI=1S/C14H11N5O3S/c20-19(21)10-6-7-13(15-8-10)23-14-16-12(17-18-14)9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18)
InChIKeyVQKWEANLOVSOSL-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.84
Rot. Bonds6

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

5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (PubChem CID 86343196) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
PubChem CID86343196
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(COc3ccccc3)n2)nc1
InChIInChI=1S/C14H11N5O3S/c20-19(21)10-6-7-13(15-8-10)23-14-16-12(17-18-14)9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18)
InChIKeyVQKWEANLOVSOSL-UHFFFAOYSA-N
XLogP2.84
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-Nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 1327659
3-(3-Cyclopentylsulfanyl-5-phenoxymethyl-[1,2,4]triazol-4-yl)-pyridine
CID 71521352
3-[3-(Phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71521236
2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-5-nitropyridine
CID 1090738
2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918317
2-[[5-(4-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 992699
2-({5-[(4-tert-butylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-5-nitropyridine
CID 2921501
6-[[5-(Phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridin-3-amine
CID 177639489
2-{3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}pyridine
CID 918319
5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 71859881
2-[[5-[(2-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31255467
2-[[5-[(2-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
CID 51286200

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (CID 86343196) is 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.
What is the SMILES notation for 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The canonical SMILES for 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is O=[N+]([O-])c1ccc(Sc2n[nH]c(COc3ccccc3)n2)nc1.
What is the InChIKey of 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The InChIKey is VQKWEANLOVSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-19(21)10-6-7-13(15-8-10)23-14-16-12(17-18-14)9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18).
What are the key properties of 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine has a molecular weight of 329.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is sourced from PubChem (CID 86343196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).