N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

C23H29ClN6OS — CID 17477720

IUPACN-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESCCN(CC)c1ccc(-c2nn(CN(C)CC(=O)Nc3ccccc3Cl)c(=S)n2C)cc1
InChIInChI=1S/C23H29ClN6OS/c1-5-29(6-2)18-13-11-17(12-14-18)22-26-30(23(32)28(22)4)16-27(3)15-21(31)25-20-10-8-7-9-19(20)24/h7-14H,5-6,15-16H2,1-4H3,(H,25,31)
InChIKeyMCBPRKUWZWZVAF-UHFFFAOYSA-N
MW473.05 g/mol
LogP4.65
Rot. Bonds9

About N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (PubChem CID 17477720) has the molecular formula C23H29ClN6OS and a molecular weight of 473.05 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
PubChem CID17477720
Molecular FormulaC23H29ClN6OS
Molecular Weight473.05 g/mol
Exact Mass472.18
IUPAC NameN-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESCCN(CC)c1ccc(-c2nn(CN(C)CC(=O)Nc3ccccc3Cl)c(=S)n2C)cc1
InChIInChI=1S/C23H29ClN6OS/c1-5-29(6-2)18-13-11-17(12-14-18)22-26-30(23(32)28(22)4)16-27(3)15-21(31)25-20-10-8-7-9-19(20)24/h7-14H,5-6,15-16H2,1-4H3,(H,25,31)
InChIKeyMCBPRKUWZWZVAF-UHFFFAOYSA-N
XLogP4.65
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-acetyl-4-(diethylamino)anilino]-N-(2-chlorophenyl)propanamide
CID 113131902
N-(3-chloro-2-methylphenyl)-2-(N-ethylanilino)acetamide
CID 54808857
N-(2,3-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808631
N-(2-chlorophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 11971646
ethyl N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9036414
N-(2-chlorophenyl)-2-[2-[ethyl(methyl)amino]ethylamino]acetamide
CID 62640663
2-[N-acetyl-4-(dimethylamino)anilino]-N-(2-chlorophenyl)acetamide
CID 113176752
2-[N-acetyl-4-(diethylamino)anilino]-N-(2-methylphenyl)acetamide
CID 113176883
N-(2-chlorophenyl)-2-[methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]amino]acetamide
CID 9037201
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 11924414
ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
CID 9038050
N-(4-butan-2-ylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 42913792

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (CID 17477720) is N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is CCN(CC)c1ccc(-c2nn(CN(C)CC(=O)Nc3ccccc3Cl)c(=S)n2C)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The InChIKey is MCBPRKUWZWZVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6OS/c1-5-29(6-2)18-13-11-17(12-14-18)22-26-30(23(32)28(22)4)16-27(3)15-21(31)25-20-10-8-7-9-19(20)24/h7-14H,5-6,15-16H2,1-4H3,(H,25,31).
What are the key properties of N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide has a molecular weight of 473.05 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 17477720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).