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

C22H19ClN4O4 — CID 1296965

IUPAC[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-29-18-10-7-15(12-19(18)30-2)21(28)27-22(24-13-17-4-3-11-31-17)25-20(26-27)14-5-8-16(23)9-6-14/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyCGYHVYRFQXKSIE-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.51
Rot. Bonds7

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

[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 1296965) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID1296965
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-29-18-10-7-15(12-19(18)30-2)21(28)27-22(24-13-17-4-3-11-31-17)25-20(26-27)14-5-8-16(23)9-6-14/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyCGYHVYRFQXKSIE-UHFFFAOYSA-N
XLogP4.51
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780
(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 5115113
[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 2972077
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 3974873
2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3535512
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
CID 3916637

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 1296965) is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1OC.
What is the InChIKey of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is CGYHVYRFQXKSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-29-18-10-7-15(12-19(18)30-2)21(28)27-22(24-13-17-4-3-11-31-17)25-20(26-27)14-5-8-16(23)9-6-14/h3-12H,13H2,1-2H3,(H,24,25,26).
What are the key properties of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 438.87 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 1296965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).