4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

C20H15N5O2S — CID 27009914

IUPAC4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-8-4-5-15(13-18)14-28-20-23-22-19(16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyYTOBEZWMSYWWTB-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.53
Rot. Bonds6

About 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 27009914) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
PubChem CID27009914
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-8-4-5-15(13-18)14-28-20-23-22-19(16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyYTOBEZWMSYWWTB-UHFFFAOYSA-N
XLogP4.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (CID 27009914) is 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is O=[N+]([O-])c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1.
What is the InChIKey of 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YTOBEZWMSYWWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c26-25(27)18-8-4-5-15(13-18)14-28-20-23-22-19(16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 389.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 27009914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).