4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

C17H19N5O2S — CID 42647847

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C17H19N5O2S/c1-10(2)7-11-8-13(19-18-11)16-20-21-17(25)22(16)12-3-4-14-15(9-12)24-6-5-23-14/h3-4,8-10H,5-7H2,1-2H3,(H,18,19)(H,21,25)
InChIKeyNAZLCVNIUCNHCB-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.29
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 42647847) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID42647847
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C17H19N5O2S/c1-10(2)7-11-8-13(19-18-11)16-20-21-17(25)22(16)12-3-4-14-15(9-12)24-6-5-23-14/h3-4,8-10H,5-7H2,1-2H3,(H,18,19)(H,21,25)
InChIKeyNAZLCVNIUCNHCB-UHFFFAOYSA-N
XLogP3.29
TPSA80.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (CID 42647847) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is CC(C)Cc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NAZLCVNIUCNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10(2)7-11-8-13(19-18-11)16-20-21-17(25)22(16)12-3-4-14-15(9-12)24-6-5-23-14/h3-4,8-10H,5-7H2,1-2H3,(H,18,19)(H,21,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 357.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42647847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).