N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5OS — CID 665253

IUPACN-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H25N5OS/c1-5-13-27-21(17-8-6-7-16(2)14-17)24-25-22(27)29-15-20(28)23-18-9-11-19(12-10-18)26(3)4/h5-12,14H,1,13,15H2,2-4H3,(H,23,28)
InChIKeyOEVIWNDBSHKNFO-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.24
Rot. Bonds8

About N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 665253) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID665253
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H25N5OS/c1-5-13-27-21(17-8-6-7-16(2)14-17)24-25-22(27)29-15-20(28)23-18-9-11-19(12-10-18)26(3)4/h5-12,14H,1,13,15H2,2-4H3,(H,23,28)
InChIKeyOEVIWNDBSHKNFO-UHFFFAOYSA-N
XLogP4.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-diethyl-phenyl)-acetamide
CID 855732
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 665253) is N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OEVIWNDBSHKNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-5-13-27-21(17-8-6-7-16(2)14-17)24-25-22(27)29-15-20(28)23-18-9-11-19(12-10-18)26(3)4/h5-12,14H,1,13,15H2,2-4H3,(H,23,28).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 665253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).