3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

C13H10N4O2S — CID 727587

IUPAC3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccccc1CSc1nnc2ccccn12
InChIInChI=1S/C13H10N4O2S/c18-17(19)11-6-2-1-5-10(11)9-20-13-15-14-12-7-3-4-8-16(12)13/h1-8H,9H2
InChIKeyKNMNBKXKTCGUGI-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.93
Rot. Bonds4

About 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 727587) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID727587
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccccc1CSc1nnc2ccccn12
InChIInChI=1S/C13H10N4O2S/c18-17(19)11-6-2-1-5-10(11)9-20-13-15-14-12-7-3-4-8-16(12)13/h1-8H,9H2
InChIKeyKNMNBKXKTCGUGI-UHFFFAOYSA-N
XLogP2.93
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 35189833
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579355
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558414
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 727587) is 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1ccccc1CSc1nnc2ccccn12.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KNMNBKXKTCGUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-17(19)11-6-2-1-5-10(11)9-20-13-15-14-12-7-3-4-8-16(12)13/h1-8H,9H2.
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 286.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).