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

C25H12F12N8S3 — CID 2746797

IUPAC4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C25H12F12N8S3/c1-46-19-38-15(47-20-40-17(42-44-20)9-2-11(22(26,27)28)6-12(3-9)23(29,30)31)8-16(39-19)48-21-41-18(43-45-21)10-4-13(24(32,33)34)7-14(5-10)25(35,36)37/h2-8H,1H3,(H,40,42,44)(H,41,43,45)
InChIKeyJKYWPZWZTJZXEG-UHFFFAOYSA-N
MW748.60 g/mol
LogP9.15
Rot. Bonds7

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

4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 2746797) has the molecular formula C25H12F12N8S3 and a molecular weight of 748.60 g/mol. Its IUPAC name is 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
PubChem CID2746797
Molecular FormulaC25H12F12N8S3
Molecular Weight748.60 g/mol
Exact Mass748.02
IUPAC Name4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C25H12F12N8S3/c1-46-19-38-15(47-20-40-17(42-44-20)9-2-11(22(26,27)28)6-12(3-9)23(29,30)31)8-16(39-19)48-21-41-18(43-45-21)10-4-13(24(32,33)34)7-14(5-10)25(35,36)37/h2-8H,1H3,(H,40,42,44)(H,41,43,45)
InChIKeyJKYWPZWZTJZXEG-UHFFFAOYSA-N
XLogP9.15
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.60
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 2746797) is 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CSc1nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The InChIKey is JKYWPZWZTJZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F12N8S3/c1-46-19-38-15(47-20-40-17(42-44-20)9-2-11(22(26,27)28)6-12(3-9)23(29,30)31)8-16(39-19)48-21-41-18(43-45-21)10-4-13(24(32,33)34)7-14(5-10)25(35,36)37/h2-8H,1H3,(H,40,42,44)(H,41,43,45).
What are the key properties of 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 748.60 g/mol, XLogP of 9.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 2746797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).