2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide

C16H16N4OS2 — CID 30283941

IUPAC2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2CC(N)=O)cc1
InChIInChI=1S/C16H16N4OS2/c1-11-4-6-12(7-5-11)10-23-16-19-18-15(13-3-2-8-22-13)20(16)9-14(17)21/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyNZLJMYYHNBSNJA-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.09
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide

2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide (PubChem CID 30283941) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
PubChem CID30283941
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2CC(N)=O)cc1
InChIInChI=1S/C16H16N4OS2/c1-11-4-6-12(7-5-11)10-23-16-19-18-15(13-3-2-8-22-13)20(16)9-14(17)21/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyNZLJMYYHNBSNJA-UHFFFAOYSA-N
XLogP3.09
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166835
1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 158810545
2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283978
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
N-[(2R)-butan-2-yl]-4-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301586
2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 24621296
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide (CID 30283941) is 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide is Cc1ccc(CSc2nnc(-c3cccs3)n2CC(N)=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is NZLJMYYHNBSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-11-4-6-12(7-5-11)10-23-16-19-18-15(13-3-2-8-22-13)20(16)9-14(17)21/h2-8H,9-10H2,1H3,(H2,17,21).
What are the key properties of 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 344.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 30283941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).