2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

C19H22N4O3 — CID 162659492

IUPAC2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O3/c1-12-5-7-13(8-6-12)11-23-19(20)21-18(22-23)14-9-15(24-2)17(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3,(H2,20,21,22)
InChIKeyDCZKRLJWTIPZKA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.91
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 162659492) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID162659492
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O3/c1-12-5-7-13(8-6-12)11-23-19(20)21-18(22-23)14-9-15(24-2)17(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3,(H2,20,21,22)
InChIKeyDCZKRLJWTIPZKA-UHFFFAOYSA-N
XLogP2.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 2873615
5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 652386
5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24948182
3-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2312758
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazole-3-ethanamine hydrochloride (1:1)
CID 66486746
1-butyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 666461
5-[5-(3,4-Dimethoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]-1,2,3-trimethoxybenzene
CID 3756154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 162659492) is 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(-c2nc(N)n(Cc3ccc(C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is DCZKRLJWTIPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-5-7-13(8-6-12)11-23-19(20)21-18(22-23)14-9-15(24-2)17(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 354.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162659492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).