methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate

C19H19N3O3 — CID 167951503

IUPACmethyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1cc(-c2ccc(CO)cc2)nn1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)18(11-14-5-3-2-4-6-14)22-12-17(20-21-22)16-9-7-15(13-23)8-10-16/h2-10,12,18,23H,11,13H2,1H3
InChIKeyIGQVVZAGWYUUKD-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate

methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 167951503) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
PubChem CID167951503
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1cc(-c2ccc(CO)cc2)nn1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)18(11-14-5-3-2-4-6-14)22-12-17(20-21-22)16-9-7-15(13-23)8-10-16/h2-10,12,18,23H,11,13H2,1H3
InChIKeyIGQVVZAGWYUUKD-UHFFFAOYSA-N
XLogP2.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
CID 140932171
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
CID 70827748
methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137469
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137471
(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678
(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid
CID 126546953
N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
CID 163350059
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate (CID 167951503) is methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1cc(-c2ccc(CO)cc2)nn1.
What is the InChIKey of methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate?
The InChIKey is IGQVVZAGWYUUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-19(24)18(11-14-5-3-2-4-6-14)22-12-17(20-21-22)16-9-7-15(13-23)8-10-16/h2-10,12,18,23H,11,13H2,1H3.
What are the key properties of methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate?
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 337.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 167951503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).