2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol

C16H24N4O3 — CID 72908223

IUPAC2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN[C@@H](C)c1nc(Cc2ccc(OC)c(OC)c2)nn1CCO
InChIInChI=1S/C16H24N4O3/c1-11(17-2)16-18-15(19-20(16)7-8-21)10-12-5-6-13(22-3)14(9-12)23-4/h5-6,9,11,17,21H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyKYXMDFCNIWTVJC-NSHDSACASA-N
MW320.39 g/mol
LogP1.16
Rot. Bonds8

About 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol

2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 72908223) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID72908223
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN[C@@H](C)c1nc(Cc2ccc(OC)c(OC)c2)nn1CCO
InChIInChI=1S/C16H24N4O3/c1-11(17-2)16-18-15(19-20(16)7-8-21)10-12-5-6-13(22-3)14(9-12)23-4/h5-6,9,11,17,21H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyKYXMDFCNIWTVJC-NSHDSACASA-N
XLogP1.16
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol with MolForge

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Related Compounds

[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 131901923
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
2-[(3,4-dimethoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 62192366
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
[3-methoxy-4-[4-[1-(methylamino)ethyl]phenoxy]phenyl]methanol
CID 107743378
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
CID 146043625
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol (CID 72908223) is 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol is CN[C@@H](C)c1nc(Cc2ccc(OC)c(OC)c2)nn1CCO.
What is the InChIKey of 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is KYXMDFCNIWTVJC-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(17-2)16-18-15(19-20(16)7-8-21)10-12-5-6-13(22-3)14(9-12)23-4/h5-6,9,11,17,21H,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 320.39 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72908223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).