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

C22H24N4O2S2 — CID 21013784

IUPACN-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CSc2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C22H24N4O2S2/c1-4-12-26-20(14-29-19-10-8-15(2)9-11-19)24-25-22(26)30-16(3)21(28)23-17-6-5-7-18(27)13-17/h4-11,13,16,27H,1,12,14H2,2-3H3,(H,23,28)
InChIKeyGXPFGJPNNUWQOQ-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.89
Rot. Bonds9

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

N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21013784) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID21013784
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CSc2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C22H24N4O2S2/c1-4-12-26-20(14-29-19-10-8-15(2)9-11-19)24-25-22(26)30-16(3)21(28)23-17-6-5-7-18(27)13-17/h4-11,13,16,27H,1,12,14H2,2-3H3,(H,23,28)
InChIKeyGXPFGJPNNUWQOQ-UHFFFAOYSA-N
XLogP4.89
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407780
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
2-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21013829
N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407779
N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013807
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21012785
N-(4-acetamidophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013750
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013571
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 21013784) is N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CSc2ccc(C)cc2)nnc1SC(C)C(=O)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is GXPFGJPNNUWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-4-12-26-20(14-29-19-10-8-15(2)9-11-19)24-25-22(26)30-16(3)21(28)23-17-6-5-7-18(27)13-17/h4-11,13,16,27H,1,12,14H2,2-3H3,(H,23,28).
What are the key properties of N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 440.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21013784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).