N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide

C21H24N4O4 — CID 23610596

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(-n2nnc(C(=O)NCc3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C21H24N4O4/c1-5-29-17-8-6-16(7-9-17)25-14(2)20(23-24-25)21(26)22-13-15-12-18(27-3)10-11-19(15)28-4/h6-12H,5,13H2,1-4H3,(H,22,26)
InChIKeyVILNEBYUZFSWAZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.92
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 23610596) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID23610596
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(-n2nnc(C(=O)NCc3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C21H24N4O4/c1-5-29-17-8-6-16(7-9-17)25-14(2)20(23-24-25)21(26)22-13-15-12-18(27-3)10-11-19(15)28-4/h6-12H,5,13H2,1-4H3,(H,22,26)
InChIKeyVILNEBYUZFSWAZ-UHFFFAOYSA-N
XLogP2.92
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 23610596) is N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide is CCOc1ccc(-n2nnc(C(=O)NCc3cc(OC)ccc3OC)c2C)cc1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VILNEBYUZFSWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-29-17-8-6-16(7-9-17)25-14(2)20(23-24-25)21(26)22-13-15-12-18(27-3)10-11-19(15)28-4/h6-12H,5,13H2,1-4H3,(H,22,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 23610596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).