1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one

C23H20N4O2 — CID 3419719

IUPAC1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H20N4O2/c1-17-9-12-19(13-10-17)22-25-23(24-16-20-8-5-15-29-20)27(26-22)21(28)14-11-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,24,25,26)
InChIKeyUAPKNWREYNXERC-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.81
Rot. Bonds6

About 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one

1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 3419719) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID3419719
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H20N4O2/c1-17-9-12-19(13-10-17)22-25-23(24-16-20-8-5-15-29-20)27(26-22)21(28)14-11-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,24,25,26)
InChIKeyUAPKNWREYNXERC-UHFFFAOYSA-N
XLogP4.81
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 2972077
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
CID 3916637
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 3974873
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3965765
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725
3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4299952
[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 46263811
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3899033
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 3287587

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one (CID 3419719) is 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)C=Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UAPKNWREYNXERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-17-9-12-19(13-10-17)22-25-23(24-16-20-8-5-15-29-20)27(26-22)21(28)14-11-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,24,25,26).
What are the key properties of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 384.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 3419719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).