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

C17H17N3O2S2 — CID 1258045

IUPAC3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C
InChIInChI=1S/C17H17N3O2S2/c1-11-5-3-6-13(12(11)2)20-16(14-7-4-9-23-14)18-19-17(20)24-10-8-15(21)22/h3-7,9H,8,10H2,1-2H3,(H,21,22)
InChIKeyCNGSFDONRCPXRF-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.18
Rot. Bonds6

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

3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1258045) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1258045
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C
InChIInChI=1S/C17H17N3O2S2/c1-11-5-3-6-13(12(11)2)20-16(14-7-4-9-23-14)18-19-17(20)24-10-8-15(21)22/h3-7,9H,8,10H2,1-2H3,(H,21,22)
InChIKeyCNGSFDONRCPXRF-UHFFFAOYSA-N
XLogP4.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1258045) is 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is CNGSFDONRCPXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-5-3-6-13(12(11)2)20-16(14-7-4-9-23-14)18-19-17(20)24-10-8-15(21)22/h3-7,9H,8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 359.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).