2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H14N4O3S — CID 713720

IUPAC2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIInChI=1S/C15H14N4O3S/c1-19-12(17-18-15(19)23-9-13(20)21)8-22-11-6-2-4-10-5-3-7-16-14(10)11/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyURCLYAPQPIPRIC-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.12
Rot. Bonds6

About 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 713720) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID713720
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIInChI=1S/C15H14N4O3S/c1-19-12(17-18-15(19)23-9-13(20)21)8-22-11-6-2-4-10-5-3-7-16-14(10)11/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyURCLYAPQPIPRIC-UHFFFAOYSA-N
XLogP2.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 713720) is 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(COc2cccc3cccnc23)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is URCLYAPQPIPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-19-12(17-18-15(19)23-9-13(20)21)8-22-11-6-2-4-10-5-3-7-16-14(10)11/h2-7H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 713720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).