CID 137299529

C21H21F3N4O4S — CID 137299529

IUPAC—
SMILESCOc1ccc(-n2nc(C3CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-32-17-9-7-16(8-10-17)28-20(29)25-19(26-28)14-4-3-11-27(13-14)33(30,31)18-6-2-5-15(12-18)21(22,23)24/h2,5-10,12,14H,3-4,11,13H2,1H3,(H-,25,26,29,30,31)
InChIKeyXHTANUIYFKPBBI-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.37
Rot. Bonds5

About CID 137299529

CID 137299529 (PubChem CID 137299529) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol.

Molecular Properties

Compound NameCID 137299529
PubChem CID137299529
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name—
SMILESCOc1ccc(-n2nc(C3CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-32-17-9-7-16(8-10-17)28-20(29)25-19(26-28)14-4-3-11-27(13-14)33(30,31)18-6-2-5-15(12-18)21(22,23)24/h2,5-10,12,14H,3-4,11,13H2,1H3,(H-,25,26,29,30,31)
InChIKeyXHTANUIYFKPBBI-UHFFFAOYSA-N
XLogP3.37
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
CID 137299438
CID 137299438
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137291230
2-(4-Methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
CID 46855878
CID 134790700
CID 134790700
CID 134791112
CID 134791112
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299387
2-(4-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299320
3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 137299526
CID 134789620
CID 134789620
2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137291226

Frequently Asked Questions

What is the IUPAC name of CID 137299529?
The IUPAC name of CID 137299529 (CID 137299529) is not available.
What is the SMILES notation for CID 137299529?
The canonical SMILES for CID 137299529 is COc1ccc(-n2nc(C3CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)[nH]c2=O)cc1.
What is the InChIKey of CID 137299529?
The InChIKey is XHTANUIYFKPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-32-17-9-7-16(8-10-17)28-20(29)25-19(26-28)14-4-3-11-27(13-14)33(30,31)18-6-2-5-15(12-18)21(22,23)24/h2,5-10,12,14H,3-4,11,13H2,1H3,(H-,25,26,29,30,31).
What are the key properties of CID 137299529?
CID 137299529 has a molecular weight of 482.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137299529 is sourced from PubChem (CID 137299529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).