N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

C23H26N4OS2 — CID 4752415

IUPACN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESC=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2c(C)cccc2C)c1=S
InChIInChI=1S/C23H26N4OS2/c1-5-13-26-20(15-30-19-11-9-16(2)10-12-19)25-27(23(26)29)14-21(28)24-22-17(3)7-6-8-18(22)4/h5-12H,1,13-15H2,2-4H3,(H,24,28)
InChIKeyOTCJWQWOFCLWND-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.46
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (PubChem CID 4752415) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
PubChem CID4752415
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESC=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2c(C)cccc2C)c1=S
InChIInChI=1S/C23H26N4OS2/c1-5-13-26-20(15-30-19-11-9-16(2)10-12-19)25-27(23(26)29)14-21(28)24-22-17(3)7-6-8-18(22)4/h5-12H,1,13-15H2,2-4H3,(H,24,28)
InChIKeyOTCJWQWOFCLWND-UHFFFAOYSA-N
XLogP5.46
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
N-(4-acetamidophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013750
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013784
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4752272
N-(2-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013628
2-[2-[(4-chlorophenyl)sulfanylmethyl]benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1486623
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21013735
N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126363055
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126366945
N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4753001
N-(2-methoxyethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013737

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (CID 4752415) is N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2c(C)cccc2C)c1=S.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The InChIKey is OTCJWQWOFCLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-5-13-26-20(15-30-19-11-9-16(2)10-12-19)25-27(23(26)29)14-21(28)24-22-17(3)7-6-8-18(22)4/h5-12H,1,13-15H2,2-4H3,(H,24,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide has a molecular weight of 438.62 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 4752415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).