5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine

C17H18N4O2 — CID 56962739

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C17H18N4O2/c1-22-14-9-8-12(10-15(14)23-2)11-16-19-17(18)20-21(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,20)
InChIKeyAXIYVDMIIVCFHS-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.46
Rot. Bonds5

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

5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine (PubChem CID 56962739) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
PubChem CID56962739
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C17H18N4O2/c1-22-14-9-8-12(10-15(14)23-2)11-16-19-17(18)20-21(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,20)
InChIKeyAXIYVDMIIVCFHS-UHFFFAOYSA-N
XLogP2.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963144
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963405
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1079805
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 68975522
6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
CID 56963058
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 11589588
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
9-[(3,4-dimethoxyphenyl)methyl]acridine;hydrochloride
CID 117068960

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine (CID 56962739) is 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2ccccc2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine?
The InChIKey is AXIYVDMIIVCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-22-14-9-8-12(10-15(14)23-2)11-16-19-17(18)20-21(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,20).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine has a molecular weight of 310.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 56962739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).