2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol

C19H17N3OS — CID 110879321

IUPAC2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
SMILESCc1cc2nnc(SCC(O)c3ccccc3)n2c2ccccc12
InChIInChI=1S/C19H17N3OS/c1-13-11-18-20-21-19(22(18)16-10-6-5-9-15(13)16)24-12-17(23)14-7-3-2-4-8-14/h2-11,17,23H,12H2,1H3
InChIKeyIJHDCGHGYXAAIQ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.02
Rot. Bonds4

About 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol (PubChem CID 110879321) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
PubChem CID110879321
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
SMILESCc1cc2nnc(SCC(O)c3ccccc3)n2c2ccccc12
InChIInChI=1S/C19H17N3OS/c1-13-11-18-20-21-19(22(18)16-10-6-5-9-15(13)16)24-12-17(23)14-7-3-2-4-8-14/h2-11,17,23H,12H2,1H3
InChIKeyIJHDCGHGYXAAIQ-UHFFFAOYSA-N
XLogP4.02
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2613154
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
N-ethyl-N-(2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18127799
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2379040
2-ethyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130571
3-methyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2-oxazole
CID 18099710
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 46668807
N-[(2-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18201698
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 40520652
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2613161

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol (CID 110879321) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol is Cc1cc2nnc(SCC(O)c3ccccc3)n2c2ccccc12.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol?
The InChIKey is IJHDCGHGYXAAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13-11-18-20-21-19(22(18)16-10-6-5-9-15(13)16)24-12-17(23)14-7-3-2-4-8-14/h2-11,17,23H,12H2,1H3.
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol?
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol has a molecular weight of 335.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol is sourced from PubChem (CID 110879321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).