4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C19H11ClF3N5S2 — CID 118121887

IUPAC4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C19H11ClF3N5S2/c20-14-10-15(25-17(24-14)29-13-4-2-1-3-5-13)30-18-26-16(27-28-18)11-6-8-12(9-7-11)19(21,22)23/h1-10H,(H,26,27,28)
InChIKeyGSXYDHVQOJIFAO-UHFFFAOYSA-N
MW465.91 g/mol
LogP6.24
Rot. Bonds5

About 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 118121887) has the molecular formula C19H11ClF3N5S2 and a molecular weight of 465.91 g/mol. Its IUPAC name is 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID118121887
Molecular FormulaC19H11ClF3N5S2
Molecular Weight465.91 g/mol
Exact Mass465.01
IUPAC Name4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C19H11ClF3N5S2/c20-14-10-15(25-17(24-14)29-13-4-2-1-3-5-13)30-18-26-16(27-28-18)11-6-8-12(9-7-11)19(21,22)23/h1-10H,(H,26,27,28)
InChIKeyGSXYDHVQOJIFAO-UHFFFAOYSA-N
XLogP6.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 118121887) is 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is FC(F)(F)c1ccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc1.
What is the InChIKey of 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is GSXYDHVQOJIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5S2/c20-14-10-15(25-17(24-14)29-13-4-2-1-3-5-13)30-18-26-16(27-28-18)11-6-8-12(9-7-11)19(21,22)23/h1-10H,(H,26,27,28).
What are the key properties of 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 465.91 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 118121887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).