4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine

C22H27N5O2 — CID 163318432

IUPAC4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCOc1ccc(Cc2nc(C3CCC(N)CC3)n(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C22H27N5O2/c1-28-18-11-6-15(13-19(18)29-2)14-20-25-22(16-7-9-17(23)10-8-16)27(26-20)21-5-3-4-12-24-21/h3-6,11-13,16-17H,7-10,14,23H2,1-2H3
InChIKeyZSYNYZTUPWCJRG-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.26
Rot. Bonds6

About 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine

4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 163318432) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID163318432
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCOc1ccc(Cc2nc(C3CCC(N)CC3)n(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C22H27N5O2/c1-28-18-11-6-15(13-19(18)29-2)14-20-25-22(16-7-9-17(23)10-8-16)27(26-20)21-5-3-4-12-24-21/h3-6,11-13,16-17H,7-10,14,23H2,1-2H3
InChIKeyZSYNYZTUPWCJRG-UHFFFAOYSA-N
XLogP3.26
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine with MolForge

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
CID 155507844
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898531
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-pyridin-2-ylpiperazine
CID 129361888
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
CID 146043625
13-[(3,4-dimethoxyphenyl)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3766657
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984
4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4040285

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 163318432) is 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine is COc1ccc(Cc2nc(C3CCC(N)CC3)n(-c3ccccn3)n2)cc1OC.
What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is ZSYNYZTUPWCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-28-18-11-6-15(13-19(18)29-2)14-20-25-22(16-7-9-17(23)10-8-16)27(26-20)21-5-3-4-12-24-21/h3-6,11-13,16-17H,7-10,14,23H2,1-2H3.
What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine?
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 393.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 163318432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).