5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C13H19N5S2 — CID 82430974

IUPAC5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nc(N2CCCCC2C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C13H19N5S2/c1-3-9-10(11-15-12(19)17-16-11)20-13(14-9)18-7-5-4-6-8(18)2/h8H,3-7H2,1-2H3,(H2,15,16,17,19)
InChIKeyNREKPFNKWFHEGM-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.53
Rot. Bonds3

About 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82430974) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82430974
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nc(N2CCCCC2C)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C13H19N5S2/c1-3-9-10(11-15-12(19)17-16-11)20-13(14-9)18-7-5-4-6-8(18)2/h8H,3-7H2,1-2H3,(H2,15,16,17,19)
InChIKeyNREKPFNKWFHEGM-UHFFFAOYSA-N
XLogP3.53
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-2-(2-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 62765484
2-(2-methylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764931
N-[[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62764650
N-[[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 55113238
1-[4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethanone
CID 82441861
4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428026
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
5-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82515566
N-[[2-(2-methylpiperidin-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82433326
5-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435902
4-(methoxymethyl)-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107508919

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82430974) is 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CCc1nc(N2CCCCC2C)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is NREKPFNKWFHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-3-9-10(11-15-12(19)17-16-11)20-13(14-9)18-7-5-4-6-8(18)2/h8H,3-7H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 309.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82430974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).