4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C18H21ClN6OS — CID 56578381

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)n[nH]c1=S
InChIInChI=1S/C18H21ClN6OS/c1-4-24-15(21-22-18(24)27)9-10-20-17(26)13-5-7-14(8-6-13)25-12(3)16(19)11(2)23-25/h5-8H,4,9-10H2,1-3H3,(H,20,26)(H,22,27)
InChIKeyZBYSAGFHOXHDAC-UHFFFAOYSA-N
MW404.93 g/mol
LogP3.39
Rot. Bonds6

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56578381) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56578381
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)n[nH]c1=S
InChIInChI=1S/C18H21ClN6OS/c1-4-24-15(21-22-18(24)27)9-10-20-17(26)13-5-7-14(8-6-13)25-12(3)16(19)11(2)23-25/h5-8H,4,9-10H2,1-3H3,(H,20,26)(H,22,27)
InChIKeyZBYSAGFHOXHDAC-UHFFFAOYSA-N
XLogP3.39
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56576274
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 60552295
2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56578154
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 56578350
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 56536653
3-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56562170
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26905200
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55716610
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
2-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56565007
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 56562225

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56578381) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)n[nH]c1=S.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is ZBYSAGFHOXHDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-4-24-15(21-22-18(24)27)9-10-20-17(26)13-5-7-14(8-6-13)25-12(3)16(19)11(2)23-25/h5-8H,4,9-10H2,1-3H3,(H,20,26)(H,22,27).
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 404.93 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56578381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).