3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole

C15H12N4O2S — CID 42493442

IUPAC3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-6-12(14)10-22-15-16-11-18(17-15)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyIYIPAKJLIVVACZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.47
Rot. Bonds5

About 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole

3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole (PubChem CID 42493442) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
PubChem CID42493442
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-6-12(14)10-22-15-16-11-18(17-15)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyIYIPAKJLIVVACZ-UHFFFAOYSA-N
XLogP3.47
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.47
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

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46508122
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
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768950
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 34905160
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole (CID 42493442) is 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccccc1CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The InChIKey is IYIPAKJLIVVACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)14-9-5-4-6-12(14)10-22-15-16-11-18(17-15)13-7-2-1-3-8-13/h1-9,11H,10H2.
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole has a molecular weight of 312.35 g/mol, XLogP of 3.47, 5 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-phenyl-1,2,4-triazole is sourced from PubChem (CID 42493442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).