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

C18H17N3O3S — CID 1299483

IUPAC3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-15-9-7-13(8-10-15)17-19-20-18(25-12-11-16(22)23)21(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyDGQCPPYSZFMEQL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.51
Rot. Bonds7

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

3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1299483) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1299483
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-15-9-7-13(8-10-15)17-19-20-18(25-12-11-16(22)23)21(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyDGQCPPYSZFMEQL-UHFFFAOYSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46690385
3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 25041451
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
N-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568937
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1299483) is 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is DGQCPPYSZFMEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-15-9-7-13(8-10-15)17-19-20-18(25-12-11-16(22)23)21(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).