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

C20H15N5O3S — CID 1327659

IUPAC5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C20H15N5O3S/c26-25(27)16-11-12-19(21-13-16)29-20-23-22-18(14-28-17-9-5-2-6-10-17)24(20)15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyOZUBDKIROJPQGE-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.30
Rot. Bonds7

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

5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine (PubChem CID 1327659) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
PubChem CID1327659
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C20H15N5O3S/c26-25(27)16-11-12-19(21-13-16)29-20-23-22-18(14-28-17-9-5-2-6-10-17)24(20)15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyOZUBDKIROJPQGE-UHFFFAOYSA-N
XLogP4.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
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

2-[4-(6-Methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-5-(2-methylsulfanylphenoxy)pyrazine
CID 45268188
3-[3-Cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
CID 71520635
3-[3-Cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
CID 71520926
3-[3-Cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
CID 71520930
3-(3-Cyclopentylsulfanyl-5-phenoxymethyl-[1,2,4]triazol-4-yl)-pyridine
CID 71521352
3-[3-Cyclopentylsulfanyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521712
3-[3-Cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521715
3-[3-Cyclopentylsulfanyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521793
3-[3-Cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521794
3-[3-Cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521796
3-[3-(3-Azido-phenoxymethyl)-5-cyclopentylsulfanyl-[1,2,4]triazol-4-yl]-pyridine
CID 71604308
3-[3-Cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71521032

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine (CID 1327659) is 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine.
What is the SMILES notation for 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The canonical SMILES for 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine is O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1.
What is the InChIKey of 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The InChIKey is OZUBDKIROJPQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-25(27)16-11-12-19(21-13-16)29-20-23-22-18(14-28-17-9-5-2-6-10-17)24(20)15-7-3-1-4-8-15/h1-13H,14H2.
What are the key properties of 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine?
5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine has a molecular weight of 405.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine is sourced from PubChem (CID 1327659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).