[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine

C13H18N4O — CID 96662789

IUPAC[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(CCc2nc(CN)nn2C)c1
InChIInChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)7-6-10-4-3-5-11(8-10)18-2/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyKHOPPNVEDXJIIM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds5

About [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine

[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 96662789) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID96662789
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(CCc2nc(CN)nn2C)c1
InChIInChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)7-6-10-4-3-5-11(8-10)18-2/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyKHOPPNVEDXJIIM-UHFFFAOYSA-N
XLogP1.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475274
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 95459878
[5-[(3-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28965499
1-[2-(3-methoxyphenyl)ethyl]pyrrole
CID 10679575
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
1-methoxy-3-propylbenzene
CID 14270128
2-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 95469549

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine (CID 96662789) is [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine is COc1cccc(CCc2nc(CN)nn2C)c1.
What is the InChIKey of [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KHOPPNVEDXJIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)7-6-10-4-3-5-11(8-10)18-2/h3-5,8H,6-7,9,14H2,1-2H3.
What are the key properties of [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 246.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 96662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).