3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C14H17N3O2S — CID 82527426

IUPAC3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc2c(cc1C)OC(c1n[nH]c(=S)n1C)CCO2
InChIInChI=1S/C14H17N3O2S/c1-8-6-11-12(7-9(8)2)19-10(4-5-18-11)13-15-16-14(20)17(13)3/h6-7,10H,4-5H2,1-3H3,(H,16,20)
InChIKeyLZAMDBWFECMHST-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.00
Rot. Bonds1

About 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82527426) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82527426
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc2c(cc1C)OC(c1n[nH]c(=S)n1C)CCO2
InChIInChI=1S/C14H17N3O2S/c1-8-6-11-12(7-9(8)2)19-10(4-5-18-11)13-15-16-14(20)17(13)3/h6-7,10H,4-5H2,1-3H3,(H,16,20)
InChIKeyLZAMDBWFECMHST-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82527426) is 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc2c(cc1C)OC(c1n[nH]c(=S)n1C)CCO2.
What is the InChIKey of 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LZAMDBWFECMHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-6-11-12(7-9(8)2)19-10(4-5-18-11)13-15-16-14(20)17(13)3/h6-7,10H,4-5H2,1-3H3,(H,16,20).
What are the key properties of 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82527426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).