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

C19H28N4OS2 — CID 2492806

IUPAC2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S)C1CCCCC1
InChIInChI=1S/C19H28N4OS2/c1-21(15-7-3-2-4-8-15)14-23-19(25)22(13-16-9-5-11-24-16)18(20-23)17-10-6-12-26-17/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3/t16-/m1/s1
InChIKeyBIENZMFMJWPTHR-MRXNPFEDSA-N
MW392.59 g/mol
LogP4.54
Rot. Bonds6

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

2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2492806) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2492806
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S)C1CCCCC1
InChIInChI=1S/C19H28N4OS2/c1-21(15-7-3-2-4-8-15)14-23-19(25)22(13-16-9-5-11-24-16)18(20-23)17-10-6-12-26-17/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3/t16-/m1/s1
InChIKeyBIENZMFMJWPTHR-MRXNPFEDSA-N
XLogP4.54
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
5-methyl-2-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17467825
5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 25350983
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
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
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
CID 46813313
2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 31980262
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2464537

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2492806) is 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is CN(Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is BIENZMFMJWPTHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-21(15-7-3-2-4-8-15)14-23-19(25)22(13-16-9-5-11-24-16)18(20-23)17-10-6-12-26-17/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 392.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).