4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione

C14H18N4S2 — CID 43645432

IUPAC4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCc3sccc3C2)n1C1CCCC1
InChIInChI=1S/C14H18N4S2/c19-14-16-15-13(18(14)11-3-1-2-4-11)17-7-5-12-10(9-17)6-8-20-12/h6,8,11H,1-5,7,9H2,(H,16,19)
InChIKeyCHQBZXYFIADXRN-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.68
Rot. Bonds2

About 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645432) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645432
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCc3sccc3C2)n1C1CCCC1
InChIInChI=1S/C14H18N4S2/c19-14-16-15-13(18(14)11-3-1-2-4-11)17-7-5-12-10(9-17)6-8-20-12/h6,8,11H,1-5,7,9H2,(H,16,19)
InChIKeyCHQBZXYFIADXRN-UHFFFAOYSA-N
XLogP3.68
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-3-[4-(dimethylamino)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 43645264
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 63150509
4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501279
4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63408936
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazol-5-amine
CID 66276232
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62131588
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 43645610
4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 63007673
cis-(1S,2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)cyclohexan-1-ol
CID 129365586
4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645547
4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63633608
5-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 62868181

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione (CID 43645432) is 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCc3sccc3C2)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CHQBZXYFIADXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c19-14-16-15-13(18(14)11-3-1-2-4-11)17-7-5-12-10(9-17)6-8-20-12/h6,8,11H,1-5,7,9H2,(H,16,19).
What are the key properties of 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 306.46 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).