5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C11H13N3O3S — CID 888792

IUPAC5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cc(-c2nc(=S)[nH][nH]2)cc(OC)c1OC
InChIInChI=1S/C11H13N3O3S/c1-15-7-4-6(10-12-11(18)14-13-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,13,14,18)
InChIKeyJBBFYBLTYZGZEJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.16
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 888792) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID888792
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cc(-c2nc(=S)[nH][nH]2)cc(OC)c1OC
InChIInChI=1S/C11H13N3O3S/c1-15-7-4-6(10-12-11(18)14-13-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,13,14,18)
InChIKeyJBBFYBLTYZGZEJ-UHFFFAOYSA-N
XLogP2.16
TPSA72.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 888792) is 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1cc(-c2nc(=S)[nH][nH]2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JBBFYBLTYZGZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-15-7-4-6(10-12-11(18)14-13-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,13,14,18).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 267.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 888792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).