4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione

C14H17N3O2S — CID 115390660

IUPAC4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc3c(c2)OCCO3)n[nH]c1=S
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17-12(15-16-13(17)20)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8H,6-7H2,1-3H3,(H,16,20)
InChIKeyKZNKUICJCYVCRU-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.13
Rot. Bonds1

About 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390660) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390660
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc3c(c2)OCCO3)n[nH]c1=S
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17-12(15-16-13(17)20)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8H,6-7H2,1-3H3,(H,16,20)
InChIKeyKZNKUICJCYVCRU-UHFFFAOYSA-N
XLogP3.13
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.13
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-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 116897223
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-oxazole
CID 82127137
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridine
CID 90367961
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
CID 136692120
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (CID 115390660) is 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2ccc3c(c2)OCCO3)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KZNKUICJCYVCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)17-12(15-16-13(17)20)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8H,6-7H2,1-3H3,(H,16,20).
What are the key properties of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).