(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate

C49H43Cl8N9O11 — CID 160979126

About (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate

(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate (PubChem CID 160979126) has the molecular formula C49H43Cl8N9O11 and a molecular weight of 1217.56 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
• PubChem CID: 160979126
• Molecular Formula: C49H43Cl8N9O11
• Molecular Weight: 1217.56 g/mol
• Exact Mass: 1213.06
• IUPAC Name: (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]nnc1OCc1ccc(Cl)c(Cl)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OCc1ccc(Cl)c(Cl)c1.O=C(O)c1[nH]nnc1OCc1ccc(Cl)c(Cl)c1.OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H19Cl2N3O4.C12H11Cl2N3O3.C10H7Cl2N3O3.C7H6Cl2O/c1-3-28-20(26)18-19(29-12-14-6-9-16(21)17(22)10-14)25(24-23-18)11-13-4-7-15(27-2)8-5-13;1-2-19-12(18)10-11(16-17-15-10)20-6-7-3-4-8(13)9(14)5-7;11-6-2-1-5(3-7(6)12)4-18-9-8(10(16)17)13-15-14-9;8-6-2-1-5(4-10)3-7(6)9/h4-10H,3,11-12H2,1-2H3;3-5H,2,6H2,1H3,(H,15,16,17);1-3H,4H2,(H,16,17)(H,13,14,15);1-3,10H,4H2
• InChIKey: SZGXJHHGWIRSSG-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 260.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.56
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate?

The IUPAC name of (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate (CID 160979126) is (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate.

What is the SMILES notation for (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate?

The canonical SMILES for (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1OCc1ccc(Cl)c(Cl)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OCc1ccc(Cl)c(Cl)c1.O=C(O)c1[nH]nnc1OCc1ccc(Cl)c(Cl)c1.OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate?

The InChIKey is SZGXJHHGWIRSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4.C12H11Cl2N3O3.C10H7Cl2N3O3.C7H6Cl2O/c1-3-28-20(26)18-19(29-12-14-6-9-16(21)17(22)10-14)25(24-23-18)11-13-4-7-15(27-2)8-5-13;1-2-19-12(18)10-11(16-17-15-10)20-6-7-3-4-8(13)9(14)5-7;11-6-2-1-5(3-7(6)12)4-18-9-8(10(16)17)13-15-14-9;8-6-2-1-5(4-10)3-7(6)9/h4-10H,3,11-12H2,1-2H3;3-5H,2,6H2,1H3,(H,15,16,17);1-3H,4H2,(H,16,17)(H,13,14,15);1-3,10H,4H2.

What are the key properties of (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate?

(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate has a molecular weight of 1217.56 g/mol, XLogP of 12.14, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 160979126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).