5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine

C17H18N4S — CID 3043863

IUPAC5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine
SMILESCCN.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S.C2H7N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-2-3/h1-10H,(H,16,18,19);2-3H2,1H3
InChIKeyDTDUOXXLVBXJPN-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.83
Rot. Bonds2

About 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine

5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine (PubChem CID 3043863) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine.

Molecular Properties

Compound Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine
PubChem CID3043863
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine
SMILESCCN.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S.C2H7N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-2-3/h1-10H,(H,16,18,19);2-3H2,1H3
InChIKeyDTDUOXXLVBXJPN-UHFFFAOYSA-N
XLogP3.83
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine?
The IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine (CID 3043863) is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine.
What is the SMILES notation for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine?
The canonical SMILES for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine is CCN.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine?
The InChIKey is DTDUOXXLVBXJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S.C2H7N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-2-3/h1-10H,(H,16,18,19);2-3H2,1H3.
What are the key properties of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine?
5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine has a molecular weight of 310.43 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine is sourced from PubChem (CID 3043863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).