3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C18H18N3OPS — CID 135398278

IUPAC3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CP(=O)(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H18N3OPS/c1-2-13-21-17(19-20-18(21)24)14-23(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,20,24)
InChIKeyXPXBZHSGIDJAKR-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.64
Rot. Bonds6

About 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 135398278) has the molecular formula C18H18N3OPS and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID135398278
Molecular FormulaC18H18N3OPS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CP(=O)(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H18N3OPS/c1-2-13-21-17(19-20-18(21)24)14-23(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,20,24)
InChIKeyXPXBZHSGIDJAKR-UHFFFAOYSA-N
XLogP3.64
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 135398278) is 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CP(=O)(c2ccccc2)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XPXBZHSGIDJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3OPS/c1-2-13-21-17(19-20-18(21)24)14-23(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,20,24).
What are the key properties of 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 355.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135398278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).