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

C20H18N6OS2 — CID 55984393

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-c3csnn3)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H18N6OS2/c1-14-22-24-20(26(14)11-15-5-3-2-4-6-15)28-13-19(27)21-17-9-7-16(8-10-17)18-12-29-25-23-18/h2-10,12H,11,13H2,1H3,(H,21,27)
InChIKeyOYBJEIKJLKGQRP-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.88
Rot. Bonds7

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide (PubChem CID 55984393) has the molecular formula C20H18N6OS2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide
PubChem CID55984393
Molecular FormulaC20H18N6OS2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(-c3csnn3)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H18N6OS2/c1-14-22-24-20(26(14)11-15-5-3-2-4-6-15)28-13-19(27)21-17-9-7-16(8-10-17)18-12-29-25-23-18/h2-10,12H,11,13H2,1H3,(H,21,27)
InChIKeyOYBJEIKJLKGQRP-UHFFFAOYSA-N
XLogP3.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 112769991
5-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4842100
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253
2-[2-oxo-2-[4-(thiadiazol-4-yl)anilino]ethyl]sulfanylacetic acid
CID 2739288
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 7988904
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34574384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide (CID 55984393) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(-c3csnn3)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide?
The InChIKey is OYBJEIKJLKGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS2/c1-14-22-24-20(26(14)11-15-5-3-2-4-6-15)28-13-19(27)21-17-9-7-16(8-10-17)18-12-29-25-23-18/h2-10,12H,11,13H2,1H3,(H,21,27).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide has a molecular weight of 422.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(thiadiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 55984393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).