2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol

C13H19N3OS2 — CID 72869901

IUPAC2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)SCc1nc(Cc2cccs2)nn1CCO
InChIInChI=1S/C13H19N3OS2/c1-10(2)19-9-13-14-12(15-16(13)5-6-17)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyYLMVPAAHQOFNIP-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.56
Rot. Bonds7

About 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol

2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 72869901) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID72869901
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)SCc1nc(Cc2cccs2)nn1CCO
InChIInChI=1S/C13H19N3OS2/c1-10(2)19-9-13-14-12(15-16(13)5-6-17)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyYLMVPAAHQOFNIP-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 131951315
1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one
CID 72928512
2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72897243
2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
CID 131951926
(1S)-1-[4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]ethanamine
CID 94587586
2-[3,5-dimethyl-4-[(thiophen-2-ylmethylamino)methyl]pyrazol-1-yl]ethanol
CID 110905525
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
2-[3-[2-propyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
CID 72875698
N-methyl-1-propan-2-ylsulfanyl-4-thiophen-2-ylbutan-2-amine
CID 65131658
5-bromo-4-chloro-6-methyl-2-(thiophen-2-ylmethyl)pyrimidine
CID 66294351
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
2-propan-2-ylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62579080

Frequently Asked Questions

What is the IUPAC name of 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol (CID 72869901) is 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol is CC(C)SCc1nc(Cc2cccs2)nn1CCO.
What is the InChIKey of 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is YLMVPAAHQOFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-10(2)19-9-13-14-12(15-16(13)5-6-17)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 297.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72869901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).