2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

C21H19N5O2S — CID 135626882

IUPAC2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCc1cc(C)cc(Nc2cc(O)c(Sc3nnnn3-c3ccccc3)cc2O)c1
InChIInChI=1S/C21H19N5O2S/c1-13-8-14(2)10-15(9-13)22-17-11-19(28)20(12-18(17)27)29-21-23-24-25-26(21)16-6-4-3-5-7-16/h3-12,22,27-28H,1-2H3
InChIKeyLZSCNSKVSPCHEM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.59
Rot. Bonds5

About 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (PubChem CID 135626882) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
PubChem CID135626882
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCc1cc(C)cc(Nc2cc(O)c(Sc3nnnn3-c3ccccc3)cc2O)c1
InChIInChI=1S/C21H19N5O2S/c1-13-8-14(2)10-15(9-13)22-17-11-19(28)20(12-18(17)27)29-21-23-24-25-26(21)16-6-4-3-5-7-16/h3-12,22,27-28H,1-2H3
InChIKeyLZSCNSKVSPCHEM-UHFFFAOYSA-N
XLogP4.59
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
4-[4-acetamido-2-hydroxy-5-[4-hydroxy-2-methyl-5-(1-phenyltetrazol-5-yl)sulfanylphenoxy]anilino]-4-oxobutanoic acid
CID 135686929
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
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
4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine
CID 166194222
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The IUPAC name of 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (CID 135626882) is 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The canonical SMILES for 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is Cc1cc(C)cc(Nc2cc(O)c(Sc3nnnn3-c3ccccc3)cc2O)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The InChIKey is LZSCNSKVSPCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-8-14(2)10-15(9-13)22-17-11-19(28)20(12-18(17)27)29-21-23-24-25-26(21)16-6-4-3-5-7-16/h3-12,22,27-28H,1-2H3.
What are the key properties of 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol has a molecular weight of 405.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is sourced from PubChem (CID 135626882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).