4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

C15H20N4S2 — CID 18093109

IUPAC4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C15H20N4S2/c20-15-18(11-17-8-2-1-3-9-17)16-14(13-5-4-10-21-13)19(15)12-6-7-12/h4-5,10,12H,1-3,6-9,11H2
InChIKeyMQLDNOXVFLKTOD-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.92
Rot. Bonds4

About 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 18093109) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID18093109
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C15H20N4S2/c20-15-18(11-17-8-2-1-3-9-17)16-14(13-5-4-10-21-13)19(15)12-6-7-12/h4-5,10,12H,1-3,6-9,11H2
InChIKeyMQLDNOXVFLKTOD-UHFFFAOYSA-N
XLogP3.92
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390684
4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635128
4-cyclopropyl-2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635127
1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813247
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 31980262
4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 42937067
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 26031682

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 18093109) is 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCCCC2)nc(-c2cccs2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is MQLDNOXVFLKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2/c20-15-18(11-17-8-2-1-3-9-17)16-14(13-5-4-10-21-13)19(15)12-6-7-12/h4-5,10,12H,1-3,6-9,11H2.
What are the key properties of 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 320.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18093109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).