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

C22H24N4O4S2 — CID 23407779

IUPACN-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H24N4O4S2/c1-4-13-26-20(14-32(29,30)19-11-5-15(2)6-12-19)24-25-22(26)31-16(3)21(28)23-17-7-9-18(27)10-8-17/h4-12,16,27H,1,13-14H2,2-3H3,(H,23,28)
InChIKeyKHGLIOHAMGCFLL-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.57
Rot. Bonds9

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

N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 23407779) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID23407779
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC NameN-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H24N4O4S2/c1-4-13-26-20(14-32(29,30)19-11-5-15(2)6-12-19)24-25-22(26)31-16(3)21(28)23-17-7-9-18(27)10-8-17/h4-12,16,27H,1,13-14H2,2-3H3,(H,23,28)
InChIKeyKHGLIOHAMGCFLL-UHFFFAOYSA-N
XLogP3.57
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797
N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407273
3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407780
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407783
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 23406743
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013784
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
CID 23407819
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 23407779) is N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KHGLIOHAMGCFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-4-13-26-20(14-32(29,30)19-11-5-15(2)6-12-19)24-25-22(26)31-16(3)21(28)23-17-7-9-18(27)10-8-17/h4-12,16,27H,1,13-14H2,2-3H3,(H,23,28).
What are the key properties of N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 472.59 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 23407779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).