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

C20H22ClN5OS — CID 17380889

IUPACN-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-26-19(14-7-5-10-17(11-14)25(2)3)23-24-20(26)28-13-18(27)22-16-9-6-8-15(21)12-16/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeyYHRQXSLJTGMOFX-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.42
Rot. Bonds7

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

N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17380889) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17380889
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-26-19(14-7-5-10-17(11-14)25(2)3)23-24-20(26)28-13-18(27)22-16-9-6-8-15(21)12-16/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeyYHRQXSLJTGMOFX-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-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303921
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156744
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717733
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17303957
N-(3,5-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729218
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17380889) is N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(N(C)C)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YHRQXSLJTGMOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-4-26-19(14-7-5-10-17(11-14)25(2)3)23-24-20(26)28-13-18(27)22-16-9-6-8-15(21)12-16/h5-12H,4,13H2,1-3H3,(H,22,27).
What are the key properties of N-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-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-(3-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17380889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).