2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C14H12N4O2S — CID 2736949

IUPAC2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C14H12N4O2S/c1-18-13(16-17-14(18)21-8-12(19)20)10-4-5-11-9(7-10)3-2-6-15-11/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUHNBDBZWZJXFAR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.21
Rot. Bonds4

About 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 2736949) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID2736949
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C14H12N4O2S/c1-18-13(16-17-14(18)21-8-12(19)20)10-4-5-11-9(7-10)3-2-6-15-11/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUHNBDBZWZJXFAR-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]quinoline
CID 2823552
1-[(4-allyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetone
CID 2823555
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinylacetamide
CID 973895
N-(2,4-dimethylphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 3235796
N-isopropyl-2-[(4-methyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2823428
(4-Cyclohexyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645455
(4-Phenethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 652983
2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666077
Methylethyl 2-[4-(4-methylphenyl)-5-(2-pyridyl)-1,2,4-triazol-3-ylthio]acetate
CID 1868418
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4008634
N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155814778

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 2736949) is 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1-c1ccc2ncccc2c1.
What is the InChIKey of 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is UHNBDBZWZJXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-18-13(16-17-14(18)21-8-12(19)20)10-4-5-11-9(7-10)3-2-6-15-11/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 300.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2736949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).