N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20N6O2S2 — CID 644743

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1
InChIInChI=1S/C21H20N6O2S2/c1-3-18-23-25-20(31-18)22-17(29)12-30-21-26-24-19(15-6-4-5-7-16(15)28)27(21)14-10-8-13(2)9-11-14/h4-11,28H,3,12H2,1-2H3,(H,22,25,29)
InChIKeyVFSUKWOFPDNBEP-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.09
Rot. Bonds7

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 644743) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID644743
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1
InChIInChI=1S/C21H20N6O2S2/c1-3-18-23-25-20(31-18)22-17(29)12-30-21-26-24-19(15-6-4-5-7-16(15)28)27(21)14-10-8-13(2)9-11-14/h4-11,28H,3,12H2,1-2H3,(H,22,25,29)
InChIKeyVFSUKWOFPDNBEP-UHFFFAOYSA-N
XLogP4.09
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
[5-(2-Hydroxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
CID 650631
N-(2-ethylphenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1115038
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1116653
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1156487
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 1258715
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-{[5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2222450
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-1,3-benzothiazol-2-ylacetamide
CID 2231564
2-{[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2237518
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 644743) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VFSUKWOFPDNBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-3-18-23-25-20(31-18)22-17(29)12-30-21-26-24-19(15-6-4-5-7-16(15)28)27(21)14-10-8-13(2)9-11-14/h4-11,28H,3,12H2,1-2H3,(H,22,25,29).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).