5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one

C29H35N5O — CID 71736557

IUPAC5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(CCCc2ccc(-c3cc(N)ccn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C29H35N5O/c1-5-33-27(32-34(28(33)35)20-22-11-15-24(16-12-22)29(2,3)4)8-6-7-21-9-13-23(14-10-21)26-19-25(30)17-18-31-26/h9-19H,5-8,20H2,1-4H3,(H2,30,31)
InChIKeyIKBDMUMGVLSEMH-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.23
Rot. Bonds8

About 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one

5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 71736557) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID71736557
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(CCCc2ccc(-c3cc(N)ccn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C29H35N5O/c1-5-33-27(32-34(28(33)35)20-22-11-15-24(16-12-22)29(2,3)4)8-6-7-21-9-13-23(14-10-21)26-19-25(30)17-18-31-26/h9-19H,5-8,20H2,1-4H3,(H2,30,31)
InChIKeyIKBDMUMGVLSEMH-UHFFFAOYSA-N
XLogP5.23
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one (CID 71736557) is 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(CCCc2ccc(-c3cc(N)ccn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is IKBDMUMGVLSEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-5-33-27(32-34(28(33)35)20-22-11-15-24(16-12-22)29(2,3)4)8-6-7-21-9-13-23(14-10-21)26-19-25(30)17-18-31-26/h9-19H,5-8,20H2,1-4H3,(H2,30,31).
What are the key properties of 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one?
5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 469.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71736557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).