N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22N6O2S — CID 53128181

IUPACN-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1
InChIInChI=1S/C22H22N6O2S/c1-4-15-7-11-17(12-8-15)23-18(29)13-31-22-26-25-20(28(22)3)21-24-19(27-30-21)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,29)
InChIKeyJKBBKFPRQQFJEX-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.13
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53128181) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53128181
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1
InChIInChI=1S/C22H22N6O2S/c1-4-15-7-11-17(12-8-15)23-18(29)13-31-22-26-25-20(28(22)3)21-24-19(27-30-21)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,29)
InChIKeyJKBBKFPRQQFJEX-UHFFFAOYSA-N
XLogP4.13
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethylphenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128256
2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 53128146
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206
2-[[4-ethyl-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53011806
N-(4-fluorophenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128299
2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53128236
N-(2-chloro-4-methylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128197
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
N-(3-acetylphenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128318
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128222
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128182
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53128181) is N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JKBBKFPRQQFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-4-15-7-11-17(12-8-15)23-18(29)13-31-22-26-25-20(28(22)3)21-24-19(27-30-21)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,29).
What are the key properties of N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53128181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).