5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

C19H24N4O2S — CID 147828918

IUPAC5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O2S/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22)
InChIKeyHQRZVFHLXINFLI-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.92
Rot. Bonds5

About 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 147828918) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID147828918
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O2S/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22)
InChIKeyHQRZVFHLXINFLI-UHFFFAOYSA-N
XLogP3.92
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 142618483
5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250173
5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
CID 155250175
5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
CID 153026441
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
4-phenyl-1-(4-pyrrolidin-1-ylphenyl)piperidine
CID 154349377
(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
CID 155250297
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
1-[4-[(3R)-pyrrolidin-3-yl]phenyl]pyrrolidine
CID 96781240
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787
3-methyl-3-[2-oxo-2-[4-(4-piperidin-1-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123790656
5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250251

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 147828918) is 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC(c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is HQRZVFHLXINFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22).
What are the key properties of 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 147828918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).