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

C13H12N6O2S2 — CID 135645289

IUPAC2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C13H12N6O2S2/c1-19-11(8-2-4-9(20)5-3-8)16-18-13(19)22-6-10(21)15-12-17-14-7-23-12/h2-5,7,20H,6H2,1H3,(H,15,17,21)
InChIKeyXKBVDTPRHQYHRQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.77
Rot. Bonds5

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

2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 135645289) has the molecular formula C13H12N6O2S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID135645289
Molecular FormulaC13H12N6O2S2
Molecular Weight348.41 g/mol
Exact Mass348.05
IUPAC Name2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C13H12N6O2S2/c1-19-11(8-2-4-9(20)5-3-8)16-18-13(19)22-6-10(21)15-12-17-14-7-23-12/h2-5,7,20H,6H2,1H3,(H,15,17,21)
InChIKeyXKBVDTPRHQYHRQ-UHFFFAOYSA-N
XLogP1.77
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6501060
2-[[4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19720037
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2197616
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2192859
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6497969
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17019321
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19632129
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 155322320

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 135645289) is 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is Cn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is XKBVDTPRHQYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S2/c1-19-11(8-2-4-9(20)5-3-8)16-18-13(19)22-6-10(21)15-12-17-14-7-23-12/h2-5,7,20H,6H2,1H3,(H,15,17,21).
What are the key properties of 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 348.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 135645289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).