5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid

C18H18N4O2S — CID 155250175

IUPAC5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H18N4O2S/c23-18(24)16-17(21-22-20-16)25-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-19-15/h1-2,5,8-11,14H,3-4,6-7H2,(H,23,24)(H,20,21,22)
InChIKeyIBNIATLNURENIS-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.87
Rot. Bonds4

About 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid

5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250175) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID155250175
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H18N4O2S/c23-18(24)16-17(21-22-20-16)25-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-19-15/h1-2,5,8-11,14H,3-4,6-7H2,(H,23,24)(H,20,21,22)
InChIKeyIBNIATLNURENIS-UHFFFAOYSA-N
XLogP3.87
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-quinolin-6-ylcyclobutane-1-carboxylic acid
CID 81221529
6-(3-bromocyclopentyl)quinoline
CID 81221641
acetic acid;6-pyrrolidin-2-ylquinoline
CID 16740812
ethane;quinoline-6-carboxylic acid
CID 91364452
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089
2-quinolin-6-ylcyclohexan-1-ol
CID 81223909
7-cyclopentylquinoline
CID 150521921
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
6-(1-azabicyclo[2.2.2]octan-3-yl)quinoline
CID 127038223
5-cyclopropyl-2-pyridin-2-yl-1H-imidazole-4-carboxylic acid
CID 82373746
3-(quinolin-6-ylmethoxy)pyridine-2-carboxylic acid
CID 61380083
6-[2-(4-methylphenyl)cyclobutyl]quinoline
CID 172635808

Frequently Asked Questions

What is the IUPAC name of 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid (CID 155250175) is 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC(c2ccc3ncccc3c2)CC1.
What is the InChIKey of 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is IBNIATLNURENIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-18(24)16-17(21-22-20-16)25-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-19-15/h1-2,5,8-11,14H,3-4,6-7H2,(H,23,24)(H,20,21,22).
What are the key properties of 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid?
5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 354.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).