diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane

C22H20N3PS — CID 59576294

IUPACdiphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane
SMILESc1ccc(SCn2cc(CP(c3ccccc3)c3ccccc3)nn2)cc1
InChIInChI=1S/C22H20N3PS/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21)17-19-16-25(24-23-19)18-27-22-14-8-3-9-15-22/h1-16H,17-18H2
InChIKeyPHKKKZRPYQBCDH-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.66
Rot. Bonds7

About diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane

diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane (PubChem CID 59576294) has the molecular formula C22H20N3PS and a molecular weight of 389.46 g/mol. Its IUPAC name is diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane.

Molecular Properties

Compound Namediphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane
PubChem CID59576294
Molecular FormulaC22H20N3PS
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Namediphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane
SMILESc1ccc(SCn2cc(CP(c3ccccc3)c3ccccc3)nn2)cc1
InChIInChI=1S/C22H20N3PS/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21)17-19-16-25(24-23-19)18-27-22-14-8-3-9-15-22/h1-16H,17-18H2
InChIKeyPHKKKZRPYQBCDH-UHFFFAOYSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane?
The IUPAC name of diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane (CID 59576294) is diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane.
What is the SMILES notation for diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane?
The canonical SMILES for diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane is c1ccc(SCn2cc(CP(c3ccccc3)c3ccccc3)nn2)cc1.
What is the InChIKey of diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane?
The InChIKey is PHKKKZRPYQBCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3PS/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21)17-19-16-25(24-23-19)18-27-22-14-8-3-9-15-22/h1-16H,17-18H2.
What are the key properties of diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane?
diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane has a molecular weight of 389.46 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane is sourced from PubChem (CID 59576294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).