2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H18N6OS3 — CID 17137269

IUPAC2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CSc2nnc(CC)n2-c2ccccc2)s1
InChIInChI=1S/C17H18N6OS3/c1-3-10-25-17-22-20-15(27-17)18-14(24)11-26-16-21-19-13(4-2)23(16)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,18,20,24)
InChIKeyRTNDREIULRNACE-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.69
Rot. Bonds9

About 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 17137269) has the molecular formula C17H18N6OS3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID17137269
Molecular FormulaC17H18N6OS3
Molecular Weight418.57 g/mol
Exact Mass418.07
IUPAC Name2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CSc2nnc(CC)n2-c2ccccc2)s1
InChIInChI=1S/C17H18N6OS3/c1-3-10-25-17-22-20-15(27-17)18-14(24)11-26-16-21-19-13(4-2)23(16)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,18,20,24)
InChIKeyRTNDREIULRNACE-UHFFFAOYSA-N
XLogP3.69
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6458214
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911158
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 2968297
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4086377
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136393
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 17137269) is 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)CSc2nnc(CC)n2-c2ccccc2)s1.
What is the InChIKey of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is RTNDREIULRNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS3/c1-3-10-25-17-22-20-15(27-17)18-14(24)11-26-16-21-19-13(4-2)23(16)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,18,20,24).
What are the key properties of 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 418.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 17137269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).