3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

C19H24N6O2S — CID 58976584

IUPAC3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C19H24N6O2S/c1-4-24(5-2)15-8-6-14(7-9-15)21-19-22-18(20)25(23-19)16-10-12-17(13-11-16)28(3,26)27/h6-13H,4-5H2,1-3H3,(H3,20,21,22,23)
InChIKeySFZZFPIKUHUYEQ-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.84
Rot. Bonds7

About 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976584) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976584
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C19H24N6O2S/c1-4-24(5-2)15-8-6-14(7-9-15)21-19-22-18(20)25(23-19)16-10-12-17(13-11-16)28(3,26)27/h6-13H,4-5H2,1-3H3,(H3,20,21,22,23)
InChIKeySFZZFPIKUHUYEQ-UHFFFAOYSA-N
XLogP2.84
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (CID 58976584) is 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is SFZZFPIKUHUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-4-24(5-2)15-8-6-14(7-9-15)21-19-22-18(20)25(23-19)16-10-12-17(13-11-16)28(3,26)27/h6-13H,4-5H2,1-3H3,(H3,20,21,22,23).
What are the key properties of 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 400.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).