N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22N4O4S2 — CID 23407273

IUPACN-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SC(C)C(=O)Nc3ccc(O)cc3)n2C)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-10-17(11-5-13)30(27,28)12-18-22-23-20(24(18)3)29-14(2)19(26)21-15-6-8-16(25)9-7-15/h4-11,14,25H,12H2,1-3H3,(H,21,26)
InChIKeyWVBGTBRCHTVEJO-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.92
Rot. Bonds7

About N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 23407273) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID23407273
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SC(C)C(=O)Nc3ccc(O)cc3)n2C)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-10-17(11-5-13)30(27,28)12-18-22-23-20(24(18)3)29-14(2)19(26)21-15-6-8-16(25)9-7-15/h4-11,14,25H,12H2,1-3H3,(H,21,26)
InChIKeyWVBGTBRCHTVEJO-UHFFFAOYSA-N
XLogP2.92
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407779
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407264
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797
N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013306
N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407141
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407780
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407229

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 23407273) is N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(S(=O)(=O)Cc2nnc(SC(C)C(=O)Nc3ccc(O)cc3)n2C)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WVBGTBRCHTVEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-4-10-17(11-5-13)30(27,28)12-18-22-23-20(24(18)3)29-14(2)19(26)21-15-6-8-16(25)9-7-15/h4-11,14,25H,12H2,1-3H3,(H,21,26).
What are the key properties of N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 23407273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).