N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide

C24H24N6O4 — CID 155814751

IUPACN-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)Nc3cccnc3Nc3cc(OC)cc(OC)c3)nn2)c1
InChIInChI=1S/C24H24N6O4/c1-32-18-7-4-6-16(10-18)14-30-15-22(28-29-30)24(31)27-21-8-5-9-25-23(21)26-17-11-19(33-2)13-20(12-17)34-3/h4-13,15H,14H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyQXOFBNNOATVWFD-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.74
Rot. Bonds9

About N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide

N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 155814751) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID155814751
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC NameN-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)Nc3cccnc3Nc3cc(OC)cc(OC)c3)nn2)c1
InChIInChI=1S/C24H24N6O4/c1-32-18-7-4-6-16(10-18)14-30-15-22(28-29-30)24(31)27-21-8-5-9-25-23(21)26-17-11-19(33-2)13-20(12-17)34-3/h4-13,15H,14H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyQXOFBNNOATVWFD-UHFFFAOYSA-N
XLogP3.74
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (CID 155814751) is N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide is COc1cccc(Cn2cc(C(=O)Nc3cccnc3Nc3cc(OC)cc(OC)c3)nn2)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is QXOFBNNOATVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-32-18-7-4-6-16(10-18)14-30-15-22(28-29-30)24(31)27-21-8-5-9-25-23(21)26-17-11-19(33-2)13-20(12-17)34-3/h4-13,15H,14H2,1-3H3,(H,25,26)(H,27,31).
What are the key properties of N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 155814751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).