4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione

C15H17FN4S — CID 103501279

IUPAC4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc2c(c1)N(c1n[nH]c(=S)n1C1CCCC1)CC2
InChIInChI=1S/C15H17FN4S/c16-11-6-5-10-7-8-19(13(10)9-11)14-17-18-15(21)20(14)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8H2,(H,18,21)
InChIKeyGTWIXRYKMMJBMJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.89
Rot. Bonds2

About 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 103501279) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID103501279
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc2c(c1)N(c1n[nH]c(=S)n1C1CCCC1)CC2
InChIInChI=1S/C15H17FN4S/c16-11-6-5-10-7-8-19(13(10)9-11)14-17-18-15(21)20(14)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8H2,(H,18,21)
InChIKeyGTWIXRYKMMJBMJ-UHFFFAOYSA-N
XLogP3.89
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1H-1,2,4-triazole-5-thione
CID 43645432
1-(azepan-3-yl)-6-fluoro-2,3-dihydroindole
CID 103503437
4-cyclopentyl-3-[4-(dimethylamino)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 43645264
3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 63159233
4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione
CID 54977021
2-(6-fluoro-2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 103493914
2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]cyclohexan-1-amine
CID 103497070
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-(oxetan-3-yl)-1H-1,2,4-triazole-5-thione
CID 165462872
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390275
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
2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103501289

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione (CID 103501279) is 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione is Fc1ccc2c(c1)N(c1n[nH]c(=S)n1C1CCCC1)CC2.
What is the InChIKey of 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GTWIXRYKMMJBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-11-6-5-10-7-8-19(13(10)9-11)14-17-18-15(21)20(14)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8H2,(H,18,21).
What are the key properties of 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 304.39 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(6-fluoro-2,3-dihydroindol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103501279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).