3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione

C25H19ClN6OS2 — CID 134088052

IUPAC3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1CNc1ccccc1Cl
InChIInChI=1S/C25H19ClN6OS2/c26-19-13-7-8-14-20(19)27-16-32-25(34)33-21(31-32)15-35-24-28-22(17-9-3-1-4-10-17)23(29-30-24)18-11-5-2-6-12-18/h1-14,27H,15-16H2
InChIKeyPNGWHHCCWZOFTH-UHFFFAOYSA-N
MW519.06 g/mol
LogP6.74
Rot. Bonds8

About 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione

3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione (PubChem CID 134088052) has the molecular formula C25H19ClN6OS2 and a molecular weight of 519.06 g/mol. Its IUPAC name is 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
PubChem CID134088052
Molecular FormulaC25H19ClN6OS2
Molecular Weight519.06 g/mol
Exact Mass518.08
IUPAC Name3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1CNc1ccccc1Cl
InChIInChI=1S/C25H19ClN6OS2/c26-19-13-7-8-14-20(19)27-16-32-25(34)33-21(31-32)15-35-24-28-22(17-9-3-1-4-10-17)23(29-30-24)18-11-5-2-6-12-18/h1-14,27H,15-16H2
InChIKeyPNGWHHCCWZOFTH-UHFFFAOYSA-N
XLogP6.74
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione (CID 134088052) is 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione is S=c1oc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1CNc1ccccc1Cl.
What is the InChIKey of 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is PNGWHHCCWZOFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6OS2/c26-19-13-7-8-14-20(19)27-16-32-25(34)33-21(31-32)15-35-24-28-22(17-9-3-1-4-10-17)23(29-30-24)18-11-5-2-6-12-18/h1-14,27H,15-16H2.
What are the key properties of 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 519.06 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroanilino)methyl]-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 134088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).