1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C20H20Cl2N4O4 — CID 3534204

IUPAC1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOCCOc1cc(-n2nc(C(=O)Nc3ccccc3OC)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N4O4/c1-12-23-19(20(27)24-15-6-4-5-7-17(15)29-3)25-26(12)16-11-18(30-9-8-28-2)14(22)10-13(16)21/h4-7,10-11H,8-9H2,1-3H3,(H,24,27)
InChIKeyWDPUOFADAIFZRR-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.17
Rot. Bonds8

About 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide

1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 3534204) has the molecular formula C20H20Cl2N4O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID3534204
Molecular FormulaC20H20Cl2N4O4
Molecular Weight451.31 g/mol
Exact Mass450.09
IUPAC Name1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOCCOc1cc(-n2nc(C(=O)Nc3ccccc3OC)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N4O4/c1-12-23-19(20(27)24-15-6-4-5-7-17(15)29-3)25-26(12)16-11-18(30-9-8-28-2)14(22)10-13(16)21/h4-7,10-11H,8-9H2,1-3H3,(H,24,27)
InChIKeyWDPUOFADAIFZRR-UHFFFAOYSA-N
XLogP4.17
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 3534204) is 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is COCCOc1cc(-n2nc(C(=O)Nc3ccccc3OC)nc2C)c(Cl)cc1Cl.
What is the InChIKey of 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WDPUOFADAIFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O4/c1-12-23-19(20(27)24-15-6-4-5-7-17(15)29-3)25-26(12)16-11-18(30-9-8-28-2)14(22)10-13(16)21/h4-7,10-11H,8-9H2,1-3H3,(H,24,27).
What are the key properties of 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 451.31 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3534204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).