5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione

C12H14N4OS — CID 23412165

IUPAC5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione
SMILESCCCOc1ccccc1Nc1cn[nH]c(=S)n1
InChIInChI=1S/C12H14N4OS/c1-2-7-17-10-6-4-3-5-9(10)14-11-8-13-16-12(18)15-11/h3-6,8H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyUCPLMGCWNNNJJD-UHFFFAOYSA-N
MW262.34 g/mol
LogP3.07
Rot. Bonds5

About 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione

5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione (PubChem CID 23412165) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione
PubChem CID23412165
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione
SMILESCCCOc1ccccc1Nc1cn[nH]c(=S)n1
InChIInChI=1S/C12H14N4OS/c1-2-7-17-10-6-4-3-5-9(10)14-11-8-13-16-12(18)15-11/h3-6,8H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyUCPLMGCWNNNJJD-UHFFFAOYSA-N
XLogP3.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 53.07
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-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione (CID 23412165) is 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione is CCCOc1ccccc1Nc1cn[nH]c(=S)n1.
What is the InChIKey of 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione?
The InChIKey is UCPLMGCWNNNJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-7-17-10-6-4-3-5-9(10)14-11-8-13-16-12(18)15-11/h3-6,8H,2,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione?
5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione has a molecular weight of 262.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propoxyanilino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).