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

C16H13N5OS2 — CID 2087492

IUPACN-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1
InChIInChI=1S/C16H13N5OS2/c1-21-14(11-5-3-2-4-6-11)19-20-16(21)24-10-13(22)18-15-12(9-17)7-8-23-15/h2-8H,10H2,1H3,(H,18,22)
InChIKeyBDQSDTXWQXMTGU-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.15
Rot. Bonds5

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

N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2087492) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2087492
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1
InChIInChI=1S/C16H13N5OS2/c1-21-14(11-5-3-2-4-6-11)19-20-16(21)24-10-13(22)18-15-12(9-17)7-8-23-15/h2-8H,10H2,1H3,(H,18,22)
InChIKeyBDQSDTXWQXMTGU-UHFFFAOYSA-N
XLogP3.15
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649137
2-[[4-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 974211
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1457194
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-ethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3137491
N1-[4-methyl-5-(6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2-thienyl]-acetamide
CID 44435249
N-[5-(6,7-diphenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-4-methylthiophen-2-yl]acetamide
CID 44435251
N1-[4-methyl-5-(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-thienyl]-acetamide
CID 44435268
N-[5-(6-oxo-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-4-phenylthiophen-2-yl]acetamide
CID 44435280
N1-[4-phenyl-5-(6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2-thienyl]-acetamide
CID 44435283
N-(4-ethylphenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1852895
2-((4-ET-5-(2-Thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1212914
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-F-PH)acetamide
CID 535375

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2087492) is N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BDQSDTXWQXMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-21-14(11-5-3-2-4-6-11)19-20-16(21)24-10-13(22)18-15-12(9-17)7-8-23-15/h2-8H,10H2,1H3,(H,18,22).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 355.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).