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

C16H16N4O3S — CID 864116

IUPAC2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIInChI=1S/C16H16N4O3S/c1-2-20-13(18-19-16(20)24-10-14(21)22)9-23-12-7-3-5-11-6-4-8-17-15(11)12/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyDUKFHIGXONGPIO-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.60
Rot. Bonds7

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

2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 864116) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID864116
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIInChI=1S/C16H16N4O3S/c1-2-20-13(18-19-16(20)24-10-14(21)22)9-23-12-7-3-5-11-6-4-8-17-15(11)12/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyDUKFHIGXONGPIO-UHFFFAOYSA-N
XLogP2.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1292360
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263444
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1163363
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154853
4-ethyl-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
CID 139221040
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304984
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181148

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 864116) is 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DUKFHIGXONGPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-20-13(18-19-16(20)24-10-14(21)22)9-23-12-7-3-5-11-6-4-8-17-15(11)12/h3-8H,2,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 344.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 864116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).