1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C16H15N3OS2 — CID 2586019

IUPAC1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3OS2/c1-12(20)11-22-16-18-17-15(14-8-5-9-21-14)19(16)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3
InChIKeyNXWRLFMQWFMONL-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.74
Rot. Bonds6

About 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 2586019) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID2586019
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3OS2/c1-12(20)11-22-16-18-17-15(14-8-5-9-21-14)19(16)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3
InChIKeyNXWRLFMQWFMONL-UHFFFAOYSA-N
XLogP3.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 42982906
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 55304454
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 4826524
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24566147
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
N-benzyl-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18076072
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 2586019) is 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is NXWRLFMQWFMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-12(20)11-22-16-18-17-15(14-8-5-9-21-14)19(16)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 329.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 2586019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).