N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C25H24N4O2S2 — CID 21013069

IUPACN-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CSc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H24N4O2S2/c1-2-22(24(31)26-18-13-15-20(30)16-14-18)33-25-28-27-23(17-32-21-11-7-4-8-12-21)29(25)19-9-5-3-6-10-19/h3-16,22,30H,2,17H2,1H3,(H,26,31)
InChIKeyGAKOCXHZJKNWNW-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.77
Rot. Bonds9

About N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21013069) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID21013069
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CSc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H24N4O2S2/c1-2-22(24(31)26-18-13-15-20(30)16-14-18)33-25-28-27-23(17-32-21-11-7-4-8-12-21)29(25)19-9-5-3-6-10-19/h3-16,22,30H,2,17H2,1H3,(H,26,31)
InChIKeyGAKOCXHZJKNWNW-UHFFFAOYSA-N
XLogP5.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013068
N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013055
N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013050
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340
4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23406005
N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21012810
N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21012749
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408070
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21013069) is N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(CSc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is GAKOCXHZJKNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-2-22(24(31)26-18-13-15-20(30)16-14-18)33-25-28-27-23(17-32-21-11-7-4-8-12-21)29(25)19-9-5-3-6-10-19/h3-16,22,30H,2,17H2,1H3,(H,26,31).
What are the key properties of N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 476.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21013069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).