methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate

C13H15N3O3 — CID 109412221

IUPACmethyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-9-3-5-10(6-4-9)11(17)7-16-8-14-12(15-16)13(18)19-2/h3-6,8,11,17H,7H2,1-2H3
InChIKeyUDURVRNSYZJEBN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.11
Rot. Bonds4

About methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 109412221) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID109412221
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-9-3-5-10(6-4-9)11(17)7-16-8-14-12(15-16)13(18)19-2/h3-6,8,11,17H,7H2,1-2H3
InChIKeyUDURVRNSYZJEBN-UHFFFAOYSA-N
XLogP1.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-(2-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 122172337
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 122172384
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 98041804
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide
CID 122172432
[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 122172436
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate (CID 109412221) is methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(O)c2ccc(C)cc2)n1.
What is the InChIKey of methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is UDURVRNSYZJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-3-5-10(6-4-9)11(17)7-16-8-14-12(15-16)13(18)19-2/h3-6,8,11,17H,7H2,1-2H3.
What are the key properties of methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 109412221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).