2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid

C17H22Cl2N4O4S — CID 24952020

IUPAC2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid
SMILESCCN(CC)CCSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N4S.C2H2O4/c1-4-20(5-2)8-9-22-15-18-11(3)21(19-15)12-6-7-13(16)14(17)10-12;3-1(4)2(5)6/h6-7,10H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTYEXKKGYEQAEJP-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.47
Rot. Bonds7

About 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid

2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid (PubChem CID 24952020) has the molecular formula C17H22Cl2N4O4S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid
PubChem CID24952020
Molecular FormulaC17H22Cl2N4O4S
Molecular Weight449.36 g/mol
Exact Mass448.07
IUPAC Name2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid
SMILESCCN(CC)CCSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N4S.C2H2O4/c1-4-20(5-2)8-9-22-15-18-11(3)21(19-15)12-6-7-13(16)14(17)10-12;3-1(4)2(5)6/h6-7,10H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTYEXKKGYEQAEJP-UHFFFAOYSA-N
XLogP3.47
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid (CID 24952020) is 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid is CCN(CC)CCSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid?
The InChIKey is TYEXKKGYEQAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4S.C2H2O4/c1-4-20(5-2)8-9-22-15-18-11(3)21(19-15)12-6-7-13(16)14(17)10-12;3-1(4)2(5)6/h6-7,10H,4-5,8-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid?
2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid has a molecular weight of 449.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid is sourced from PubChem (CID 24952020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).