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

C20H14ClFN4O2 — CID 1294861

IUPAC[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C20H14ClFN4O2/c21-15-7-3-13(4-8-15)18-24-20(23-12-17-2-1-11-28-17)26(25-18)19(27)14-5-9-16(22)10-6-14/h1-11H,12H2,(H,23,24,25)
InChIKeyLWESCGQVOZOSOY-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.63
Rot. Bonds5

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

[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 1294861) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
PubChem CID1294861
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C20H14ClFN4O2/c21-15-7-3-13(4-8-15)18-24-20(23-12-17-2-1-11-28-17)26(25-18)19(27)14-5-9-16(22)10-6-14/h1-11H,12H2,(H,23,24,25)
InChIKeyLWESCGQVOZOSOY-UHFFFAOYSA-N
XLogP4.63
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone 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
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
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
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
3-(2-furyl)-1-(3-phenylpropanoyl)-1H-1,2,4-triazol-5-amine
CID 757197
(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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (CID 1294861) is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is LWESCGQVOZOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-15-7-3-13(4-8-15)18-24-20(23-12-17-2-1-11-28-17)26(25-18)19(27)14-5-9-16(22)10-6-14/h1-11H,12H2,(H,23,24,25).
What are the key properties of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 396.81 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 1294861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).