1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

C13H18N4O — CID 82568233

IUPAC1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(CCc2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H18N4O/c1-14-9-13-15-12(16-17-13)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,15,16,17)
InChIKeySGEPVRQCPFMUGS-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.32
Rot. Bonds6

About 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (PubChem CID 82568233) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
PubChem CID82568233
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(CCc2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H18N4O/c1-14-9-13-15-12(16-17-13)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,15,16,17)
InChIKeySGEPVRQCPFMUGS-UHFFFAOYSA-N
XLogP1.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole
CID 61277923
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
5-[[[(2R)-4-(4-methoxyphenyl)butan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine
CID 125434909
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
1-[4-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]butan-2-yl]-4-methylpiperazine
CID 131946901
ethane;formaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142914034
[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 167881996
[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79601055
N-(4-methoxyphenyl)-2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168785
N-[(4-methoxyphenyl)methyl]-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 43832152
2-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-1H-benzimidazole
CID 60979184

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (CID 82568233) is 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is CNCc1nc(CCc2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The InChIKey is SGEPVRQCPFMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-14-9-13-15-12(16-17-13)8-5-10-3-6-11(18-2)7-4-10/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 82568233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).