1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole

C18H16N8S2 — CID 2274649

IUPAC1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole
SMILESC(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIInChI=1S/C18H16N8S2/c1-3-9-15(10-4-1)25-17(19-21-23-25)27-13-7-8-14-28-18-20-22-24-26(18)16-11-5-2-6-12-16/h1-12H,13-14H2/b8-7+
InChIKeyZYQCUPRYWDJYSQ-BQYQJAHWSA-N
MW408.52 g/mol
LogP3.08
Rot. Bonds8

About 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole

1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole (PubChem CID 2274649) has the molecular formula C18H16N8S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole
PubChem CID2274649
Molecular FormulaC18H16N8S2
Molecular Weight408.52 g/mol
Exact Mass408.09
IUPAC Name1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole
SMILESC(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIInChI=1S/C18H16N8S2/c1-3-9-15(10-4-1)25-17(19-21-23-25)27-13-7-8-14-28-18-20-22-24-26(18)16-11-5-2-6-12-16/h1-12H,13-14H2/b8-7+
InChIKeyZYQCUPRYWDJYSQ-BQYQJAHWSA-N
XLogP3.08
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(benzylsulfanyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 684006
5,5'-dithiobis(1-phenyl-1H-tetrazole)
CID 78795
Stk291648
CID 4424052
1,3-Bis[(1-phenyltetrazol-5-yl)sulfanyl]propan-2-one
CID 1964780
1-(2,6-Dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole
CID 1020319
2-(1-Phenyltetrazol-5-yl)sulfanyl-5-propylsulfanyl-1,3,4-thiadiazole
CID 2536033
S,S-Bis(1-phenyl-1H-tetrazol-5-yl) dithiocarbonate
CID 122577
4-Phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2142936
1-(2-Methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 4885033
5-(4-Isothiocyanatobutylsulfanyl)-1-phenyltetrazole
CID 132604000
1-Phenyl-1H-tetraazol-5-yl 2-propynyl sulfide
CID 331766
5-(ethylthio)-1-phenyl-1H-tetrazole
CID 2223097

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole?
The IUPAC name of 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole (CID 2274649) is 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole.
What is the SMILES notation for 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole?
The canonical SMILES for 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole is C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1.
What is the InChIKey of 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole?
The InChIKey is ZYQCUPRYWDJYSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16N8S2/c1-3-9-15(10-4-1)25-17(19-21-23-25)27-13-7-8-14-28-18-20-22-24-26(18)16-11-5-2-6-12-16/h1-12H,13-14H2/b8-7+.
What are the key properties of 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole?
1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole has a molecular weight of 408.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[(E)-4-(1-phenyltetrazol-5-yl)sulfanylbut-2-enyl]sulfanyltetrazole is sourced from PubChem (CID 2274649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).