4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C15H21N3O2S2 — CID 100706985

IUPAC4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCCO[C@H]1CCCCO1
InChIInChI=1S/C15H21N3O2S2/c1-18-13(11-12-5-4-9-21-12)16-17-15(18)22-10-8-20-14-6-2-3-7-19-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3/t14-/m0/s1
InChIKeyHAGLUNUPQMSXSW-AWEZNQCLSA-N
MW339.49 g/mol
LogP3.10
Rot. Bonds7

About 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 100706985) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID100706985
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCCO[C@H]1CCCCO1
InChIInChI=1S/C15H21N3O2S2/c1-18-13(11-12-5-4-9-21-12)16-17-15(18)22-10-8-20-14-6-2-3-7-19-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3/t14-/m0/s1
InChIKeyHAGLUNUPQMSXSW-AWEZNQCLSA-N
XLogP3.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
4-ethyl-3-(2-methylphenyl)-5-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-1,2,4-triazole
CID 100707332
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 75400774
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7360172
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17392804
1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 100706985) is 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccs2)nnc1SCCO[C@H]1CCCCO1.
What is the InChIKey of 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is HAGLUNUPQMSXSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-18-13(11-12-5-4-9-21-12)16-17-15(18)22-10-8-20-14-6-2-3-7-19-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 339.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 100706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).