2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid

C23H25N3O4S — CID 46701405

IUPAC2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)
InChIKeyRUOOKGVLJUSFNP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.70
Rot. Bonds8

About 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 46701405) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
PubChem CID46701405
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)
InChIKeyRUOOKGVLJUSFNP-UHFFFAOYSA-N
XLogP4.70
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid 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

(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11160955
4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
CID 82222512
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
(4-propan-2-ylphenyl)methyl 4-acetamidobenzoate
CID 7957948
methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
CID 82222531
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167421
3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167426

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (CID 46701405) is 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is CC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is RUOOKGVLJUSFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29).
What are the key properties of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).