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

C19H24N4O3 — CID 147555845

IUPAC4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O3/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)
InChIKeyFRQRWIIOUWNOCG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.21
Rot. Bonds5

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

4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 147555845) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
PubChem CID147555845
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O3/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)
InChIKeyFRQRWIIOUWNOCG-UHFFFAOYSA-N
XLogP3.21
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid (CID 147555845) is 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is FRQRWIIOUWNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/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 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 147555845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).