N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H19Cl2N5O2S — CID 24544872

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5O2S/c1-3-4-13-20-21-16(26)23(13)9-15(25)22(2)8-14(24)19-10-5-6-11(17)12(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,19,24)(H,21,26)
InChIKeyBDDKYCPIVQAALY-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.30
Rot. Bonds7

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24544872) has the molecular formula C16H19Cl2N5O2S and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24544872
Molecular FormulaC16H19Cl2N5O2S
Molecular Weight416.33 g/mol
Exact Mass415.06
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5O2S/c1-3-4-13-20-21-16(26)23(13)9-15(25)22(2)8-14(24)19-10-5-6-11(17)12(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,19,24)(H,21,26)
InChIKeyBDDKYCPIVQAALY-UHFFFAOYSA-N
XLogP3.30
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide
CID 24544873
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 31713317
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-ethyl-N-methylbutanamide
CID 112791638
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 24547635
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
ethyl N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]carbamate
CID 31183062

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 24544872) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is BDDKYCPIVQAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O2S/c1-3-4-13-20-21-16(26)23(13)9-15(25)22(2)8-14(24)19-10-5-6-11(17)12(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,19,24)(H,21,26).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 416.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24544872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).