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

C23H21ClN4OS2 — CID 17307490

IUPACN-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C23H21ClN4OS2/c1-3-28-22(19-13-30-15(2)21(19)16-8-5-4-6-9-16)26-27-23(28)31-14-20(29)25-18-11-7-10-17(24)12-18/h4-13H,3,14H2,1-2H3,(H,25,29)
InChIKeyZYJNLXBYPGMYAH-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.39
Rot. Bonds7

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

N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17307490) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17307490
Molecular FormulaC23H21ClN4OS2
Molecular Weight469.04 g/mol
Exact Mass468.08
IUPAC NameN-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C23H21ClN4OS2/c1-3-28-22(19-13-30-15(2)21(19)16-8-5-4-6-9-16)26-27-23(28)31-14-20(29)25-18-11-7-10-17(24)12-18/h4-13H,3,14H2,1-2H3,(H,25,29)
InChIKeyZYJNLXBYPGMYAH-UHFFFAOYSA-N
XLogP6.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642670
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307571
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17266853
2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17307579
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717733
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642520
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19642559
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17307503
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156744

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17307490) is N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc(C)c1-c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZYJNLXBYPGMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c1-3-28-22(19-13-30-15(2)21(19)16-8-5-4-6-9-16)26-27-23(28)31-14-20(29)25-18-11-7-10-17(24)12-18/h4-13H,3,14H2,1-2H3,(H,25,29).
What are the key properties of N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.04 g/mol, XLogP of 6.39, 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-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17307490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).