1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole

C19H20N8S2 — CID 1020319

IUPAC1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C19H20N8S2/c1-12-7-5-8-13(2)16(12)26-18(20-22-24-26)28-11-29-19-21-23-25-27(19)17-14(3)9-6-10-15(17)4/h5-10H,11H2,1-4H3
InChIKeyNPHFDKAEYQLXKR-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.71
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole

1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole (PubChem CID 1020319) has the molecular formula C19H20N8S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole
PubChem CID1020319
Molecular FormulaC19H20N8S2
Molecular Weight424.56 g/mol
Exact Mass424.13
IUPAC Name1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C19H20N8S2/c1-12-7-5-8-13(2)16(12)26-18(20-22-24-26)28-11-29-19-21-23-25-27(19)17-14(3)9-6-10-15(17)4/h5-10H,11H2,1-4H3
InChIKeyNPHFDKAEYQLXKR-UHFFFAOYSA-N
XLogP3.71
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-Dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
1-Mesityl-5-(methylthio)-1H-tetrazole
CID 2725598
isopropyl 1-mesityl-1H-tetraazol-5-yl sulfide
CID 465091
Cambridge id 6252533
CID 2274649
1-(2,5-Dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
5-[(3-Methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 877459
1-(2-Methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 4885033
5-[(4-fluorobenzyl)sulfanyl]-1-mesityl-1H-tetraazole
CID 839625
1H-Tetrazole, 5,5'-(methylenebis(thio))bis(1-phenyl-
CID 555641
5-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole
CID 44413256
1,6-bis(1-phenyl-1H-tetrazol-5-ylthio)hexane
CID 71426319
1-Benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 155523659

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole (CID 1020319) is 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole is Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole?
The InChIKey is NPHFDKAEYQLXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8S2/c1-12-7-5-8-13(2)16(12)26-18(20-22-24-26)28-11-29-19-21-23-25-27(19)17-14(3)9-6-10-15(17)4/h5-10H,11H2,1-4H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole has a molecular weight of 424.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole is sourced from PubChem (CID 1020319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).