1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone

C22H20N4O3 — CID 2208140

IUPAC1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C22H20N4O3/c1-28-18-11-9-16(10-12-18)14-20(27)26-22(23-15-19-8-5-13-29-19)24-21(25-26)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25)
InChIKeyCJJOUVXDKSMTCH-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.04
Rot. Bonds7

About 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone

1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 2208140) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID2208140
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C22H20N4O3/c1-28-18-11-9-16(10-12-18)14-20(27)26-22(23-15-19-8-5-13-29-19)24-21(25-26)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25)
InChIKeyCJJOUVXDKSMTCH-UHFFFAOYSA-N
XLogP4.04
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

4-(2-(7-Amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol
CID 176407
1-(ethylsulfonyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970919
N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
4-[2-[[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-2-tritiophenol
CID 53316647
(125I)ZM-241385
CID 73754992
6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide
CID 166629234
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589
[5-Amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 969825
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-methoxy-phenyl)-methanone
CID 1084416
[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 1088428

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone (CID 2208140) is 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1.
What is the InChIKey of 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is CJJOUVXDKSMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-18-11-9-16(10-12-18)14-20(27)26-22(23-15-19-8-5-13-29-19)24-21(25-26)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25).
What are the key properties of 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 388.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2208140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).