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

C20H10ClF6N5S2 — CID 118121853

IUPAC4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine
SMILESFC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10ClF6N5S2/c21-14-9-15(29-17(28-14)33-13-4-2-1-3-5-13)34-18-30-16(31-32-18)10-6-11(19(22,23)24)8-12(7-10)20(25,26)27/h1-9H,(H,30,31,32)
InChIKeyHGVMIKTZUYRWKT-UHFFFAOYSA-N
MW533.91 g/mol
LogP7.26
Rot. Bonds5

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

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine (PubChem CID 118121853) has the molecular formula C20H10ClF6N5S2 and a molecular weight of 533.91 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine
PubChem CID118121853
Molecular FormulaC20H10ClF6N5S2
Molecular Weight533.91 g/mol
Exact Mass533.00
IUPAC Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine
SMILESFC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10ClF6N5S2/c21-14-9-15(29-17(28-14)33-13-4-2-1-3-5-13)34-18-30-16(31-32-18)10-6-11(19(22,23)24)8-12(7-10)20(25,26)27/h1-9H,(H,30,31,32)
InChIKeyHGVMIKTZUYRWKT-UHFFFAOYSA-N
XLogP7.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine?
The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine (CID 118121853) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine?
The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine is FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine?
The InChIKey is HGVMIKTZUYRWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF6N5S2/c21-14-9-15(29-17(28-14)33-13-4-2-1-3-5-13)34-18-30-16(31-32-18)10-6-11(19(22,23)24)8-12(7-10)20(25,26)27/h1-9H,(H,30,31,32).
What are the key properties of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine?
4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine has a molecular weight of 533.91 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine is sourced from PubChem (CID 118121853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).