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

C22H19ClN4O4 — CID 5238780

IUPAC[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-29-17-10-7-15(12-19(17)30-2)21(28)27-22(24-13-14-5-8-16(23)9-6-14)25-20(26-27)18-4-3-11-31-18/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyNEMQHWZMLPLQSD-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.51
Rot. Bonds7

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

[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 5238780) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID5238780
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-29-17-10-7-15(12-19(17)30-2)21(28)27-22(24-13-14-5-8-16(23)9-6-14)25-20(26-27)18-4-3-11-31-18/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyNEMQHWZMLPLQSD-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

(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 4686445
(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 3968343
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 46263842
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 46263824
(3-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612702
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 5238780) is [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is NEMQHWZMLPLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-29-17-10-7-15(12-19(17)30-2)21(28)27-22(24-13-14-5-8-16(23)9-6-14)25-20(26-27)18-4-3-11-31-18/h3-12H,13H2,1-2H3,(H,24,25,26).
What are the key properties of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-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 [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 5238780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).