2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H17N3O2S — CID 3168784

IUPAC2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIInChI=1S/C18H17N3O2S/c1-13-6-5-9-15(10-13)17-19-20-18(24-12-16(22)23)21(17)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyDHCRUAWGPHUBJA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.48
Rot. Bonds6

About 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3168784) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3168784
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIInChI=1S/C18H17N3O2S/c1-13-6-5-9-15(10-13)17-19-20-18(24-12-16(22)23)21(17)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyDHCRUAWGPHUBJA-UHFFFAOYSA-N
XLogP3.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3168784) is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DHCRUAWGPHUBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13-6-5-9-15(10-13)17-19-20-18(24-12-16(22)23)21(17)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 339.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3168784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).