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

C18H18N6O3S — CID 2968128

IUPACN-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H18N6O3S/c1-23(2)14-9-5-13(6-10-14)19-16(25)11-28-18-20-17(21-22-18)12-3-7-15(8-4-12)24(26)27/h3-10H,11H2,1-2H3,(H,19,25)(H,20,21,22)
InChIKeySBJOPGUKONDVOI-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.18
Rot. Bonds7

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

N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2968128) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2968128
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H18N6O3S/c1-23(2)14-9-5-13(6-10-14)19-16(25)11-28-18-20-17(21-22-18)12-3-7-15(8-4-12)24(26)27/h3-10H,11H2,1-2H3,(H,19,25)(H,20,21,22)
InChIKeySBJOPGUKONDVOI-UHFFFAOYSA-N
XLogP3.18
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658
N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649733
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2968128) is N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SBJOPGUKONDVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-23(2)14-9-5-13(6-10-14)19-16(25)11-28-18-20-17(21-22-18)12-3-7-15(8-4-12)24(26)27/h3-10H,11H2,1-2H3,(H,19,25)(H,20,21,22).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2968128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).