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

C20H22ClN5OS — CID 17303921

IUPACN-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-26-19(14-8-7-9-15(12-14)25(2)3)23-24-20(26)28-13-18(27)22-17-11-6-5-10-16(17)21/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeyISKFCYKSKQSIAW-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.42
Rot. Bonds7

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

N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17303921) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17303921
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-26-19(14-8-7-9-15(12-14)25(2)3)23-24-20(26)28-13-18(27)22-17-11-6-5-10-16(17)21/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeyISKFCYKSKQSIAW-UHFFFAOYSA-N
XLogP4.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17380889
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371345
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729647
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662166
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17303921) is N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(N(C)C)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ISKFCYKSKQSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-4-26-19(14-8-7-9-15(12-14)25(2)3)23-24-20(26)28-13-18(27)22-17-11-6-5-10-16(17)21/h5-12H,4,13H2,1-3H3,(H,22,27).
What are the key properties of N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17303921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).