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

C16H22N4OS2 — CID 2480344

IUPAC4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C16H22N4OS2/c22-16-19(11-13-5-3-9-21-13)15(14-6-4-10-23-14)17-20(16)12-18-7-1-2-8-18/h4,6,10,13H,1-3,5,7-9,11-12H2/t13-/m1/s1
InChIKeyZXCYNYDYTUCQMM-CYBMUJFWSA-N
MW350.51 g/mol
LogP3.37
Rot. Bonds5

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

4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2480344) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2480344
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C16H22N4OS2/c22-16-19(11-13-5-3-9-21-13)15(14-6-4-10-23-14)17-20(16)12-18-7-1-2-8-18/h4,6,10,13H,1-3,5,7-9,11-12H2/t13-/m1/s1
InChIKeyZXCYNYDYTUCQMM-CYBMUJFWSA-N
XLogP3.37
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 8019617
2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2492806
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
CID 46443649
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 2342737
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 78904484
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2480344) is 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCCC2)nc(-c2cccs2)n1C[C@H]1CCCO1.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is ZXCYNYDYTUCQMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4OS2/c22-16-19(11-13-5-3-9-21-13)15(14-6-4-10-23-14)17-20(16)12-18-7-1-2-8-18/h4,6,10,13H,1-3,5,7-9,11-12H2/t13-/m1/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 350.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2480344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).