2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid

C21H23N3O3 — CID 16762826

IUPAC2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2nnc(C)n2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H23N3O3/c1-13(2)16-10-9-14(3)11-19(16)27-12-20-23-22-15(4)24(20)18-8-6-5-7-17(18)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26)
InChIKeyCVHNXERKCXZAQL-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid

2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 16762826) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
PubChem CID16762826
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2nnc(C)n2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H23N3O3/c1-13(2)16-10-9-14(3)11-19(16)27-12-20-23-22-15(4)24(20)18-8-6-5-7-17(18)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26)
InChIKeyCVHNXERKCXZAQL-UHFFFAOYSA-N
XLogP4.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid with MolForge

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Related Compounds

2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 4863455
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
CID 139069265
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973485
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 126175432
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3397317
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557079
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 35619222
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]-N-ethylethanamine
CID 63640814

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid (CID 16762826) is 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid is Cc1ccc(C(C)C)c(OCc2nnc(C)n2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is CVHNXERKCXZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)16-10-9-14(3)11-19(16)27-12-20-23-22-15(4)24(20)18-8-6-5-7-17(18)21(25)26/h5-11,13H,12H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid?
2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 16762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).