5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione

C12H15N5S — CID 23412304

IUPAC5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H15N5S/c1-8-11(14-12(18)16-15-8)13-9-4-6-10(7-5-9)17(2)3/h4-7H,1-3H3,(H2,13,14,16,18)
InChIKeyAYIMZNGAXUXAOO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.65
Rot. Bonds3

About 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione

5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione (PubChem CID 23412304) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione
PubChem CID23412304
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H15N5S/c1-8-11(14-12(18)16-15-8)13-9-4-6-10(7-5-9)17(2)3/h4-7H,1-3H3,(H2,13,14,16,18)
InChIKeyAYIMZNGAXUXAOO-UHFFFAOYSA-N
XLogP2.65
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione (CID 23412304) is 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione is Cc1n[nH]c(=S)nc1Nc1ccc(N(C)C)cc1.
What is the InChIKey of 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione?
The InChIKey is AYIMZNGAXUXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-8-11(14-12(18)16-15-8)13-9-4-6-10(7-5-9)17(2)3/h4-7H,1-3H3,(H2,13,14,16,18).
What are the key properties of 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione?
5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione has a molecular weight of 261.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)anilino]-6-methyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).