2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

C16H23N4O2S2+ — CID 8019617

IUPAC2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCOCC2)nc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C16H22N4O2S2/c23-16-19(11-13-3-1-7-22-13)15(14-4-2-10-24-14)17-20(16)12-18-5-8-21-9-6-18/h2,4,10,13H,1,3,5-9,11-12H2/p+1/t13-/m1/s1
InChIKeyYPEUNHHKQXMJAL-CYBMUJFWSA-O
MW367.52 g/mol
LogP1.19
Rot. Bonds5

About 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 8019617) has the molecular formula C16H23N4O2S2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID8019617
Molecular FormulaC16H23N4O2S2+
Molecular Weight367.52 g/mol
Exact Mass367.13
IUPAC Name2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCOCC2)nc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C16H22N4O2S2/c23-16-19(11-13-3-1-7-22-13)15(14-4-2-10-24-14)17-20(16)12-18-5-8-21-9-6-18/h2,4,10,13H,1,3,5-9,11-12H2/p+1/t13-/m1/s1
InChIKeyYPEUNHHKQXMJAL-CYBMUJFWSA-O
XLogP1.19
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2492806
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24679680
1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2496966
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
1-(2,4-dihydroxyphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2079270
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 8019617) is 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CCOCC2)nc(-c2cccs2)n1C[C@H]1CCCO1.
What is the InChIKey of 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is YPEUNHHKQXMJAL-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H22N4O2S2/c23-16-19(11-13-3-1-7-22-13)15(14-4-2-10-24-14)17-20(16)12-18-5-8-21-9-6-18/h2,4,10,13H,1,3,5-9,11-12H2/p+1/t13-/m1/s1.
What are the key properties of 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 367.52 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 8019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).