N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19ClN4O2S — CID 3962622

IUPACN-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-8-10-16(11-9-14)27-21(19-7-4-12-29-19)25-26-22(27)30-13-20(28)24-18-6-3-5-17(23)15(18)2/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHKRGVBFGRXVVQI-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.53
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3962622) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3962622
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-8-10-16(11-9-14)27-21(19-7-4-12-29-19)25-26-22(27)30-13-20(28)24-18-6-3-5-17(23)15(18)2/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHKRGVBFGRXVVQI-UHFFFAOYSA-N
XLogP5.53
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 2045884
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081734
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042875
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2047207
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
N-(2-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42965651
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2045615
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5004801
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042905

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3962622) is N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccco2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HKRGVBFGRXVVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-8-10-16(11-9-14)27-21(19-7-4-12-29-19)25-26-22(27)30-13-20(28)24-18-6-3-5-17(23)15(18)2/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3962622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).