CID 134789620

C18H18N4O4S — CID 134789620

IUPAC—
SMILESCOc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2ccccc2)C3)cc1
InChIInChI=1S/C18H18N4O4S/c1-26-15-9-7-14(8-10-15)22-18(23)21-12-11-20(13-17(21)19-22)27(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyIKHYPAAJJPYEGC-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.46
Rot. Bonds4

About CID 134789620

CID 134789620 (PubChem CID 134789620) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol.

Molecular Properties

Compound NameCID 134789620
PubChem CID134789620
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name—
SMILESCOc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2ccccc2)C3)cc1
InChIInChI=1S/C18H18N4O4S/c1-26-15-9-7-14(8-10-15)22-18(23)21-12-11-20(13-17(21)19-22)27(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyIKHYPAAJJPYEGC-UHFFFAOYSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CID 4445082
N-[4-(dimethylsulfamoyl)phenyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 1485499
4-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 16235229
N-(2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 44586199
N-(2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)methanesulfonamide
CID 44586225
N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide
CID 44586228
CID 137299438
CID 137299438
CID 134799373
CID 134799373
CID 137299529
CID 137299529
4-[2-(2-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855594
4-[2-(3-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855595
4-[2-(4-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855596

Frequently Asked Questions

What is the IUPAC name of CID 134789620?
The IUPAC name of CID 134789620 (CID 134789620) is not available.
What is the SMILES notation for CID 134789620?
The canonical SMILES for CID 134789620 is COc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2ccccc2)C3)cc1.
What is the InChIKey of CID 134789620?
The InChIKey is IKHYPAAJJPYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-15-9-7-14(8-10-15)22-18(23)21-12-11-20(13-17(21)19-22)27(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3.
What are the key properties of CID 134789620?
CID 134789620 has a molecular weight of 386.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789620 is sourced from PubChem (CID 134789620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).