3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione

C12H13N3S — CID 175355570

IUPAC3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione
SMILESCc1nc(=S)c(C(C)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3S/c1-8(10-6-4-3-5-7-10)11-12(16)13-9(2)14-15-11/h3-8H,1-2H3,(H,13,14,16)
InChIKeyGZNGEALDWTVPPT-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.99
Rot. Bonds2

About 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione

3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione (PubChem CID 175355570) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione.

Molecular Properties

Compound Name3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione
PubChem CID175355570
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione
SMILESCc1nc(=S)c(C(C)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3S/c1-8(10-6-4-3-5-7-10)11-12(16)13-9(2)14-15-11/h3-8H,1-2H3,(H,13,14,16)
InChIKeyGZNGEALDWTVPPT-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione?
The IUPAC name of 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione (CID 175355570) is 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione.
What is the SMILES notation for 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione?
The canonical SMILES for 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione is Cc1nc(=S)c(C(C)c2ccccc2)n[nH]1.
What is the InChIKey of 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione?
The InChIKey is GZNGEALDWTVPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8(10-6-4-3-5-7-10)11-12(16)13-9(2)14-15-11/h3-8H,1-2H3,(H,13,14,16).
What are the key properties of 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione?
3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione has a molecular weight of 231.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(1-phenylethyl)-2H-1,2,4-triazine-5-thione is sourced from PubChem (CID 175355570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).