bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole

C32H29N3O2S — CID 174956941

IUPACbis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
SMILESO=C(/C=C/c1ccccc1)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.S.c1cn[nH]n1
InChIInChI=1S/2C15H12O.C2H3N3.H2S/c2*16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-4-5-3-1;/h2*1-12H;1-2H,(H,3,4,5);1H2/b2*12-11+;;
InChIKeyGIOKKIXUZMPHKH-PNOMMEASSA-N
MW519.67 g/mol
LogP7.08
Rot. Bonds6

About bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole

bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole (PubChem CID 174956941) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole.

Molecular Properties

Compound Namebis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
PubChem CID174956941
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC Namebis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
SMILESO=C(/C=C/c1ccccc1)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.S.c1cn[nH]n1
InChIInChI=1S/2C15H12O.C2H3N3.H2S/c2*16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-4-5-3-1;/h2*1-12H;1-2H,(H,3,4,5);1H2/b2*12-11+;;
InChIKeyGIOKKIXUZMPHKH-PNOMMEASSA-N
XLogP7.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832

Frequently Asked Questions

What is the IUPAC name of bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole?
The IUPAC name of bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole (CID 174956941) is bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole.
What is the SMILES notation for bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole?
The canonical SMILES for bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole is O=C(/C=C/c1ccccc1)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.S.c1cn[nH]n1.
What is the InChIKey of bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole?
The InChIKey is GIOKKIXUZMPHKH-PNOMMEASSA-N. The full InChI is InChI=1S/2C15H12O.C2H3N3.H2S/c2*16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-4-5-3-1;/h2*1-12H;1-2H,(H,3,4,5);1H2/b2*12-11+;;.
What are the key properties of bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole?
bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole has a molecular weight of 519.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole is sourced from PubChem (CID 174956941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).