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

C14H12N4O2S — CID 29074546

IUPAC2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1cccc2ncccc12
InChIInChI=1S/C14H12N4O2S/c1-9-16-17-14(21-8-13(19)20)18(9)12-6-2-5-11-10(12)4-3-7-15-11/h2-7H,8H2,1H3,(H,19,20)
InChIKeyAUWNBSZZWGBEIF-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.30
Rot. Bonds4

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

2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 29074546) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID29074546
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1cccc2ncccc12
InChIInChI=1S/C14H12N4O2S/c1-9-16-17-14(21-8-13(19)20)18(9)12-6-2-5-11-10(12)4-3-7-15-11/h2-7H,8H2,1H3,(H,19,20)
InChIKeyAUWNBSZZWGBEIF-UHFFFAOYSA-N
XLogP2.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
2-(1-quinolin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 29063446
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
2-[(4-methyl-5-quinolin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 53414628
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
2-(5-methyl-1-quinolin-8-ylimidazol-2-yl)sulfanylacetic acid
CID 81344523

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 29074546) is 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1cccc2ncccc12.
What is the InChIKey of 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is AUWNBSZZWGBEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-16-17-14(21-8-13(19)20)18(9)12-6-2-5-11-10(12)4-3-7-15-11/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 300.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 29074546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).