propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate

C15H19N3O4 — CID 98041804

IUPACpropan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOc1ccccc1[C@H](O)Cn1cnc(C(=O)OC(C)C)n1
InChIInChI=1S/C15H19N3O4/c1-10(2)22-15(20)14-16-9-18(17-14)8-12(19)11-6-4-5-7-13(11)21-3/h4-7,9-10,12,19H,8H2,1-3H3/t12-/m1/s1
InChIKeyQKGOBKBSMUPERY-GFCCVEGCSA-N
MW305.33 g/mol
LogP1.59
Rot. Bonds6

About propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate

propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 98041804) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID98041804
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Namepropan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOc1ccccc1[C@H](O)Cn1cnc(C(=O)OC(C)C)n1
InChIInChI=1S/C15H19N3O4/c1-10(2)22-15(20)14-16-9-18(17-14)8-12(19)11-6-4-5-7-13(11)21-3/h4-7,9-10,12,19H,8H2,1-3H3/t12-/m1/s1
InChIKeyQKGOBKBSMUPERY-GFCCVEGCSA-N
XLogP1.59
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
(1R)-1-(2-methoxyphenyl)-2-(triazol-1-yl)ethanol
CID 178069278
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-(2-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 122172337
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 122172361
2-(1,3-dihydroisoindol-2-yl)-1-(2-methoxyphenyl)ethanol
CID 62231982
propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
2-amino-1-(2-methoxyphenyl)ethanol;hydrochloride
CID 54593518
2-bromo-1-(2-methoxyphenyl)ethanol
CID 53441093
(1R)-4-chloro-1-(2-methoxyphenyl)butan-1-ol
CID 94256955
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate (CID 98041804) is propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate is COc1ccccc1[C@H](O)Cn1cnc(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is QKGOBKBSMUPERY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(2)22-15(20)14-16-9-18(17-14)8-12(19)11-6-4-5-7-13(11)21-3/h4-7,9-10,12,19H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 98041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).