2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C22H24N4O2S2 — CID 1298468

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C22H24N4O2S2/c1-4-12-26-20(13-16-8-10-18(28-2)11-9-16)24-25-22(26)30-15-21(27)23-17-6-5-7-19(14-17)29-3/h4-11,14H,1,12-13,15H2,2-3H3,(H,23,27)
InChIKeyKJTGVRYWNCLZDS-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.52
Rot. Bonds10

About 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 1298468) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID1298468
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C22H24N4O2S2/c1-4-12-26-20(13-16-8-10-18(28-2)11-9-16)24-25-22(26)30-15-21(27)23-17-6-5-7-19(14-17)29-3/h4-11,14H,1,12-13,15H2,2-3H3,(H,23,27)
InChIKeyKJTGVRYWNCLZDS-UHFFFAOYSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1299868
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126359457
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302900
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212957
dimethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 17302897
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 43869275
N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4691708
N-(4-iodo-2-propan-2-ylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212544
N-(3-acetylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302852
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 6495836
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126363914

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 1298468) is 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is KJTGVRYWNCLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-4-12-26-20(13-16-8-10-18(28-2)11-9-16)24-25-22(26)30-15-21(27)23-17-6-5-7-19(14-17)29-3/h4-11,14H,1,12-13,15H2,2-3H3,(H,23,27).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 440.59 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 1298468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).