1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone

C21H17ClN4O3 — CID 2210473

IUPAC1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C21H17ClN4O3/c22-16-10-8-15(9-11-16)20-24-21(23-13-18-7-4-12-28-18)26(25-20)19(27)14-29-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,24,25)
InChIKeyFJOYWRZRJVYOJQ-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.52
Rot. Bonds7

About 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone

1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone (PubChem CID 2210473) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
PubChem CID2210473
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C21H17ClN4O3/c22-16-10-8-15(9-11-16)20-24-21(23-13-18-7-4-12-28-18)26(25-20)19(27)14-29-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,24,25)
InChIKeyFJOYWRZRJVYOJQ-UHFFFAOYSA-N
XLogP4.52
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
CID 16015442
N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
N-[5-(4-chlorophenyl)-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 665795
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
N-[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]furan-2-carboxamide
CID 2945756
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588
N-Benzyl-3-(furan-2-YL)-1-(3-methylbenzoyl)-1H-1,2,4-triazol-5-amine
CID 4210923
1-[3-(Furan-2-YL)-5-{[(4-methoxyphenyl)methyl]amino}-1H-1,2,4-triazol-1-YL]-3-methylbutan-1-one
CID 4666881
1-(4-Chlorobenzoyl)-N-[(furan-2-YL)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991334
[3-(4-Chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-furanyl)methanone
CID 828535
1-(2-chlorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828593

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone (CID 2210473) is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The InChIKey is FJOYWRZRJVYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-16-10-8-15(9-11-16)20-24-21(23-13-18-7-4-12-28-18)26(25-20)19(27)14-29-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,24,25).
What are the key properties of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone has a molecular weight of 408.85 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 2210473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).