2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide

C19H24N4O2S — CID 51174112

IUPAC2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
SMILESC=CCn1c(C)nnc1SCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-6-11-23-13(2)21-22-18(23)26-12-16(24)14-7-9-15(10-8-14)20-17(25)19(3,4)5/h6-10H,1,11-12H2,2-5H3,(H,20,25)
InChIKeyOGQMYBVCCMDBKT-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.73
Rot. Bonds7

About 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide

2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide (PubChem CID 51174112) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
PubChem CID51174112
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
SMILESC=CCn1c(C)nnc1SCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-6-11-23-13(2)21-22-18(23)26-12-16(24)14-7-9-15(10-8-14)20-17(25)19(3,4)5/h6-10H,1,11-12H2,2-5H3,(H,20,25)
InChIKeyOGQMYBVCCMDBKT-UHFFFAOYSA-N
XLogP3.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764227
N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136419
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 33396698
N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 7665942
N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 112772964
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4539723

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide (CID 51174112) is 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide is C=CCn1c(C)nnc1SCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is OGQMYBVCCMDBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-6-11-23-13(2)21-22-18(23)26-12-16(24)14-7-9-15(10-8-14)20-17(25)19(3,4)5/h6-10H,1,11-12H2,2-5H3,(H,20,25).
What are the key properties of 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide?
2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 372.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 51174112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).