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

C22H19ClN4O3 — CID 2205117

IUPAC1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-29-18-10-4-15(5-11-18)13-20(28)27-22(24-14-19-3-2-12-30-19)25-21(26-27)16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyLPYYRMZUHXFWBP-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.70
Rot. Bonds7

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

1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 2205117) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID2205117
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-29-18-10-4-15(5-11-18)13-20(28)27-22(24-14-19-3-2-12-30-19)25-21(26-27)16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyLPYYRMZUHXFWBP-UHFFFAOYSA-N
XLogP4.70
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone (CID 2205117) is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is LPYYRMZUHXFWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-29-18-10-4-15(5-11-18)13-20(28)27-22(24-14-19-3-2-12-30-19)25-21(26-27)16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,24,25,26).
What are the key properties of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 422.87 g/mol, XLogP of 4.70, 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).