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

C21H25N5OS — CID 8582045

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n[nH]2)cc1
InChIInChI=1S/C21H25N5OS/c1-15-5-9-17(10-6-15)20-22-21(24-23-20)28-14-19(27)26(4)13-16-7-11-18(12-8-16)25(2)3/h5-12H,13-14H2,1-4H3,(H,22,23,24)
InChIKeyOGEYDGQYNKBKPW-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.60
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8582045) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8582045
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n[nH]2)cc1
InChIInChI=1S/C21H25N5OS/c1-15-5-9-17(10-6-15)20-22-21(24-23-20)28-14-19(27)26(4)13-16-7-11-18(12-8-16)25(2)3/h5-12H,13-14H2,1-4H3,(H,22,23,24)
InChIKeyOGEYDGQYNKBKPW-UHFFFAOYSA-N
XLogP3.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8884900
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7538454
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582050
N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065
N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3923422
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40749930
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557118
N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2968128
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8582045) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n[nH]2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OGEYDGQYNKBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-15-5-9-17(10-6-15)20-22-21(24-23-20)28-14-19(27)26(4)13-16-7-11-18(12-8-16)25(2)3/h5-12H,13-14H2,1-4H3,(H,22,23,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).