4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol

C20H18N4O2S — CID 135541274

IUPAC4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol
SMILESCc1c(O)c2c(c(O)c1Sc1nnnn1-c1ccccc1)C1C=CC2CC1
InChIInChI=1S/C20H18N4O2S/c1-11-17(25)15-12-7-9-13(10-8-12)16(15)18(26)19(11)27-20-21-22-23-24(20)14-5-3-2-4-6-14/h2-7,9,12-13,25-26H,8,10H2,1H3
InChIKeyBPFIAARDHLVVAX-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.06
Rot. Bonds3

About 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol

4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol (PubChem CID 135541274) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol.

Molecular Properties

Compound Name4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol
PubChem CID135541274
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol
SMILESCc1c(O)c2c(c(O)c1Sc1nnnn1-c1ccccc1)C1C=CC2CC1
InChIInChI=1S/C20H18N4O2S/c1-11-17(25)15-12-7-9-13(10-8-12)16(15)18(26)19(11)27-20-21-22-23-24(20)14-5-3-2-4-6-14/h2-7,9,12-13,25-26H,8,10H2,1H3
InChIKeyBPFIAARDHLVVAX-UHFFFAOYSA-N
XLogP4.06
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135626882
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
CID 80996667
1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
CID 100890204
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
[5-(1-phenyltetrazol-5-yl)sulfanyl-1,2-oxazol-3-yl]methanol
CID 11414680

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol?
The IUPAC name of 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol (CID 135541274) is 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol.
What is the SMILES notation for 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol?
The canonical SMILES for 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol is Cc1c(O)c2c(c(O)c1Sc1nnnn1-c1ccccc1)C1C=CC2CC1.
What is the InChIKey of 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol?
The InChIKey is BPFIAARDHLVVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-11-17(25)15-12-7-9-13(10-8-12)16(15)18(26)19(11)27-20-21-22-23-24(20)14-5-3-2-4-6-14/h2-7,9,12-13,25-26H,8,10H2,1H3.
What are the key properties of 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol?
4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol has a molecular weight of 378.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1-phenyltetrazol-5-yl)sulfanyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,6-diol is sourced from PubChem (CID 135541274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).