2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C19H18ClN3O3S — CID 3168527

IUPAC2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-12-10-15(8-9-16(12)20)26-11-17-21-22-19(27-13(2)18(24)25)23(17)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,24,25)
InChIKeyPIPNUWFAKPKEJE-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.37
Rot. Bonds7

About 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3168527) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3168527
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-12-10-15(8-9-16(12)20)26-11-17-21-22-19(27-13(2)18(24)25)23(17)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,24,25)
InChIKeyPIPNUWFAKPKEJE-UHFFFAOYSA-N
XLogP4.37
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3168527) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PIPNUWFAKPKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-12-10-15(8-9-16(12)20)26-11-17-21-22-19(27-13(2)18(24)25)23(17)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 403.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3168527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).