N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C17H21Cl2N5O2S — CID 31713317

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(CC)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N5O2S/c1-3-6-13-21-22-17(27)24(13)10-15(26)23(4-2)9-14(25)20-16-11(18)7-5-8-12(16)19/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,20,25)(H,22,27)
InChIKeyZWUKHDYPORMQJD-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.69
Rot. Bonds8

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 31713317) has the molecular formula C17H21Cl2N5O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID31713317
Molecular FormulaC17H21Cl2N5O2S
Molecular Weight430.36 g/mol
Exact Mass429.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(CC)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N5O2S/c1-3-6-13-21-22-17(27)24(13)10-15(26)23(4-2)9-14(25)20-16-11(18)7-5-8-12(16)19/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,20,25)(H,22,27)
InChIKeyZWUKHDYPORMQJD-UHFFFAOYSA-N
XLogP3.69
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.69
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-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-oxo-4-(4-propylphenyl)butanamide
CID 42576438
2-cyclopentyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51269887
2-[[2-(3,4-dichlorophenoxy)acetyl]-ethylamino]-N-(2,6-dichlorophenyl)acetamide
CID 37030746
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-6-oxo-1H-pyridazine-3-carboxamide
CID 31713038
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51508427
2-(4-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 25314063
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-methylsulfonylpropanamide
CID 134034709
2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
CID 46657014
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylpentanamide;hydrochloride
CID 120559498
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(2-fluorophenyl)propanamide
CID 31713224
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 31713317) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)N(CC)CC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is ZWUKHDYPORMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2S/c1-3-6-13-21-22-17(27)24(13)10-15(26)23(4-2)9-14(25)20-16-11(18)7-5-8-12(16)19/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,20,25)(H,22,27).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 430.36 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 31713317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).