CID 134789596

C23H18FN5O3S — CID 134789596

IUPAC—
SMILESCOc1ccc([S+](=O)([O-])c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)cc1
InChIInChI=1S/C23H18FN5O3S/c1-32-17-10-12-18(13-11-17)33(30,31)23-22-26-21(25-14-15-6-8-16(24)9-7-15)19-4-2-3-5-20(19)29(22)28-27-23/h2-13H,14H2,1H3,(H-,25,26,30,31)
InChIKeyPANFGELPORQMGE-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.09
Rot. Bonds6

About CID 134789596

CID 134789596 (PubChem CID 134789596) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol.

Molecular Properties

Compound NameCID 134789596
PubChem CID134789596
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC Name—
SMILESCOc1ccc([S+](=O)([O-])c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)cc1
InChIInChI=1S/C23H18FN5O3S/c1-32-17-10-12-18(13-11-17)33(30,31)23-22-26-21(25-14-15-6-8-16(24)9-7-15)19-4-2-3-5-20(19)29(22)28-27-23/h2-13H,14H2,1H3,(H-,25,26,30,31)
InChIKeyPANFGELPORQMGE-UHFFFAOYSA-N
XLogP4.09
TPSA104.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 134789596 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 134787464
CID 134787464
N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878536
3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2138049
3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 51365925
3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2140953
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
3-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
CID 51365951
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
2-[4-[(4-fluorophenyl)methylamino]-2-oxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 56685548
CID 134789926
CID 134789926
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878535

Frequently Asked Questions

What is the IUPAC name of CID 134789596?
The IUPAC name of CID 134789596 (CID 134789596) is not available.
What is the SMILES notation for CID 134789596?
The canonical SMILES for CID 134789596 is COc1ccc([S+](=O)([O-])c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)cc1.
What is the InChIKey of CID 134789596?
The InChIKey is PANFGELPORQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c1-32-17-10-12-18(13-11-17)33(30,31)23-22-26-21(25-14-15-6-8-16(24)9-7-15)19-4-2-3-5-20(19)29(22)28-27-23/h2-13H,14H2,1H3,(H-,25,26,30,31).
What are the key properties of CID 134789596?
CID 134789596 has a molecular weight of 463.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789596 is sourced from PubChem (CID 134789596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).