4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione

C15H17N3O2S — CID 42108862

IUPAC4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@H]2COc3ccccc3O2)n1C1CCCC1
InChIInChI=1S/C15H17N3O2S/c21-15-17-16-14(18(15)10-5-1-2-6-10)13-9-19-11-7-3-4-8-12(11)20-13/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,17,21)/t13-/m1/s1
InChIKeyYDZVMAGABFVQFM-CYBMUJFWSA-N
MW303.39 g/mol
LogP3.57
Rot. Bonds2

About 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 42108862) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID42108862
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@H]2COc3ccccc3O2)n1C1CCCC1
InChIInChI=1S/C15H17N3O2S/c21-15-17-16-14(18(15)10-5-1-2-6-10)13-9-19-11-7-3-4-8-12(11)20-13/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,17,21)/t13-/m1/s1
InChIKeyYDZVMAGABFVQFM-CYBMUJFWSA-N
XLogP3.57
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3308925
4-cyclopentyl-3-(oxetan-3-yl)-1H-1,2,4-triazole-5-thione
CID 165462872
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
2-[1-cyclohexyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97269577
2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97269576
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477522
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99123445
3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390050
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
CID 115394450
cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 45210720
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62131588

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione (CID 42108862) is 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc([C@H]2COc3ccccc3O2)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YDZVMAGABFVQFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N3O2S/c21-15-17-16-14(18(15)10-5-1-2-6-10)13-9-19-11-7-3-4-8-12(11)20-13/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,17,21)/t13-/m1/s1.
What are the key properties of 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42108862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).