(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene

C10H7ClF3N3S — CID 139135775

IUPAC(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene
SMILESCc1ccc(C2=N[S@@](Cl)=NC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C10H7ClF3N3S/c1-6-2-4-7(5-3-6)8-15-9(10(12,13)14)17-18(11)16-8/h2-5H,1H3/t18-/m1/s1
InChIKeyWUMAREPVFMVNRV-GOSISDBHSA-N
MW293.70 g/mol
LogP3.59
Rot. Bonds1

About (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene

(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene (PubChem CID 139135775) has the molecular formula C10H7ClF3N3S and a molecular weight of 293.70 g/mol. Its IUPAC name is (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene.

Molecular Properties

Compound Name(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene
PubChem CID139135775
Molecular FormulaC10H7ClF3N3S
Molecular Weight293.70 g/mol
Exact Mass293.00
IUPAC Name(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene
SMILESCc1ccc(C2=N[S@@](Cl)=NC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C10H7ClF3N3S/c1-6-2-4-7(5-3-6)8-15-9(10(12,13)14)17-18(11)16-8/h2-5H,1H3/t18-/m1/s1
InChIKeyWUMAREPVFMVNRV-GOSISDBHSA-N
XLogP3.59
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene?
The IUPAC name of (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene (CID 139135775) is (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene.
What is the SMILES notation for (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene?
The canonical SMILES for (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene is Cc1ccc(C2=N[S@@](Cl)=NC(C(F)(F)F)=N2)cc1.
What is the InChIKey of (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene?
The InChIKey is WUMAREPVFMVNRV-GOSISDBHSA-N. The full InChI is InChI=1S/C10H7ClF3N3S/c1-6-2-4-7(5-3-6)8-15-9(10(12,13)14)17-18(11)16-8/h2-5H,1H3/t18-/m1/s1.
What are the key properties of (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene?
(1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene has a molecular weight of 293.70 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-3-(4-methylphenyl)-5-(trifluoromethyl)-1λ4-thia-2,4,6-triazacyclohexa-2,4,6-triene is sourced from PubChem (CID 139135775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).