N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

C25H25N5O3 — CID 45498531

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC
InChIInChI=1S/C25H25N5O3/c1-16-5-7-20(13-17(16)2)30-24(19-9-11-26-12-10-19)23(28-29-30)25(31)27-15-18-6-8-21(32-3)22(14-18)33-4/h5-14H,15H2,1-4H3,(H,27,31)
InChIKeyUWBBIYNZDNRXCT-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.89
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 45498531) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID45498531
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC
InChIInChI=1S/C25H25N5O3/c1-16-5-7-20(13-17(16)2)30-24(19-9-11-26-12-10-19)23(28-29-30)25(31)27-15-18-6-8-21(32-3)22(14-18)33-4/h5-14H,15H2,1-4H3,(H,27,31)
InChIKeyUWBBIYNZDNRXCT-UHFFFAOYSA-N
XLogP3.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-5-pyridin-4-yltriazole-4-carboxamide
CID 53123513
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
1-(3-methoxyphenyl)-N-[(4-propoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53332564
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 45498531) is N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is COc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is UWBBIYNZDNRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-5-7-20(13-17(16)2)30-24(19-9-11-26-12-10-19)23(28-29-30)25(31)27-15-18-6-8-21(32-3)22(14-18)33-4/h5-14H,15H2,1-4H3,(H,27,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 45498531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).