4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate

C19H20ClN3O5S — CID 15945005

IUPAC4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate
SMILESCc1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCTSJBTMUPNNKAO-UHFFFAOYSA-M
MW437.91 g/mol
LogP-1.52
Rot. Bonds3

About 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate

4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate (PubChem CID 15945005) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate
PubChem CID15945005
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate
SMILESCc1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCTSJBTMUPNNKAO-UHFFFAOYSA-M
XLogP-1.52
TPSA121.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate?
The IUPAC name of 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate (CID 15945005) is 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate.
What is the SMILES notation for 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate?
The canonical SMILES for 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate is Cc1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate?
The InChIKey is CTSJBTMUPNNKAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate?
4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate has a molecular weight of 437.91 g/mol, XLogP of -1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine perchlorate is sourced from PubChem (CID 15945005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).