2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide

C21H21ClN6O2S — CID 6495917

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-4-28-19(13-5-7-14(22)8-6-13)24-25-20(28)31-12-18(29)23-15-9-10-16-17(11-15)27(3)21(30)26(16)2/h5-11H,4,12H2,1-3H3,(H,23,29)
InChIKeyFOAJAQFNVGPLRT-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.54
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide (PubChem CID 6495917) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
PubChem CID6495917
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-4-28-19(13-5-7-14(22)8-6-13)24-25-20(28)31-12-18(29)23-15-9-10-16-17(11-15)27(3)21(30)26(16)2/h5-11H,4,12H2,1-3H3,(H,23,29)
InChIKeyFOAJAQFNVGPLRT-UHFFFAOYSA-N
XLogP3.54
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093241
N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371075
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156744
N-(3,5-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729218
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3895869
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3993718
N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3623577

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide (CID 6495917) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide?
The InChIKey is FOAJAQFNVGPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-4-28-19(13-5-7-14(22)8-6-13)24-25-20(28)31-12-18(29)23-15-9-10-16-17(11-15)27(3)21(30)26(16)2/h5-11H,4,12H2,1-3H3,(H,23,29).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide has a molecular weight of 456.96 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 6495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).