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

C13H18N4O — CID 96662791

IUPAC[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(CCc2nc(CN)nn2C)cc1
InChIInChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7H,5,8-9,14H2,1-2H3
InChIKeyHITFACZREDQRLM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds5

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

[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 96662791) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID96662791
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(CCc2nc(CN)nn2C)cc1
InChIInChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7H,5,8-9,14H2,1-2H3
InChIKeyHITFACZREDQRLM-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-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662789
[5-[(3-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475274
[5-[(5-ethyl-2-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96665644
2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 98017072
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481633
4-ethyl-5-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazol-3-amine
CID 43670771
[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
2-[1-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]ethanamine
CID 79982447
[1-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 65445831
[5-[(4-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966353

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine (CID 96662791) is [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine is COc1ccc(CCc2nc(CN)nn2C)cc1.
What is the InChIKey of [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HITFACZREDQRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-13(15-12(9-14)16-17)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7H,5,8-9,14H2,1-2H3.
What are the key properties of [5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(4-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-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 96662791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).