N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

C25H25N5O3 — CID 53123678

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)cc1OC
InChIInChI=1S/C25H25N5O3/c1-16-7-5-6-8-20(16)30-24(18-11-13-26-14-12-18)23(28-29-30)25(31)27-17(2)19-9-10-21(32-3)22(15-19)33-4/h5-15,17H,1-4H3,(H,27,31)
InChIKeyQIXMBWMGQYBQKG-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.15
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53123678) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53123678
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)cc1OC
InChIInChI=1S/C25H25N5O3/c1-16-7-5-6-8-20(16)30-24(18-11-13-26-14-12-18)23(28-29-30)25(31)27-17(2)19-9-10-21(32-3)22(15-19)33-4/h5-15,17H,1-4H3,(H,27,31)
InChIKeyQIXMBWMGQYBQKG-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 95091546
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 45030984
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785235
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-5-pyridin-4-yltriazole-4-carboxamide
CID 53123513
1-(2-methoxyphenyl)-5-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide
CID 51950141
5-amino-1-(2-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 27261922
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5H-triazolo[1,5-a]quinoxaline-3-carboxamide
CID 53170935
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
5-(3,4-dimethoxyphenyl)-N-[(1R)-1-pyridin-4-ylethyl]-1,3-oxazole-4-carboxamide
CID 51492693

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 53123678) is N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is COc1ccc(C(C)NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is QIXMBWMGQYBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-7-5-6-8-20(16)30-24(18-11-13-26-14-12-18)23(28-29-30)25(31)27-17(2)19-9-10-21(32-3)22(15-19)33-4/h5-15,17H,1-4H3,(H,27,31).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53123678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).