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

C15H8ClF6N5S2 — CID 2781980

IUPAC4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C15H8ClF6N5S2/c1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22/h2-5H,1H3,(H,25,26,27)
InChIKeyJLDZXFCMUZFDFZ-UHFFFAOYSA-N
MW471.84 g/mol
LogP5.83
Rot. Bonds4

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

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine (PubChem CID 2781980) has the molecular formula C15H8ClF6N5S2 and a molecular weight of 471.84 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine
PubChem CID2781980
Molecular FormulaC15H8ClF6N5S2
Molecular Weight471.84 g/mol
Exact Mass470.98
IUPAC Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C15H8ClF6N5S2/c1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22/h2-5H,1H3,(H,25,26,27)
InChIKeyJLDZXFCMUZFDFZ-UHFFFAOYSA-N
XLogP5.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.83
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-methylsulfanylpyrimidine?
The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine (CID 2781980) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine?
The InChIKey is JLDZXFCMUZFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N5S2/c1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22/h2-5H,1H3,(H,25,26,27).
What are the key properties of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine?
4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine has a molecular weight of 471.84 g/mol, XLogP of 5.83, 4 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-methylsulfanylpyrimidine is sourced from PubChem (CID 2781980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).