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

C21H26N4S — CID 3043868

IUPACN,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione
SMILESCCN(CC)CC.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S.C6H15N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10H,(H,16,18,19);4-6H2,1-3H3
InChIKeyGYZIAUMBEMHOIG-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.22
Rot. Bonds5

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

N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione (PubChem CID 3043868) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound NameN,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione
PubChem CID3043868
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione
SMILESCCN(CC)CC.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S.C6H15N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10H,(H,16,18,19);4-6H2,1-3H3
InChIKeyGYZIAUMBEMHOIG-UHFFFAOYSA-N
XLogP5.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
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 N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione (CID 3043868) is N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione is CCN(CC)CC.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The InChIKey is GYZIAUMBEMHOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S.C6H15N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;1-4-7(5-2)6-3/h1-10H,(H,16,18,19);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione?
N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione has a molecular weight of 366.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5,6-diphenyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 3043868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).