2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C16H15N3OS3 — CID 2820784

IUPAC2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CSc2cccs2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C16H15N3OS3/c1-19-14(11-22-15-8-5-9-21-15)17-18-16(19)23-10-13(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyHWTFEWAFOXYSJU-UHFFFAOYSA-N
MW361.52 g/mol
LogP4.14
Rot. Bonds7

About 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2820784) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2820784
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC Name2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CSc2cccs2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C16H15N3OS3/c1-19-14(11-22-15-8-5-9-21-15)17-18-16(19)23-10-13(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyHWTFEWAFOXYSJU-UHFFFAOYSA-N
XLogP4.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2820784) is 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(CSc2cccs2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HWTFEWAFOXYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS3/c1-19-14(11-22-15-8-5-9-21-15)17-18-16(19)23-10-13(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 361.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2820784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).