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

C20H11ClF6N6S2 — CID 118121976

IUPAC4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine
SMILESCc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)nc1
InChIInChI=1S/C20H11ClF6N6S2/c1-9-2-3-14(28-8-9)34-17-29-13(21)7-15(30-17)35-18-31-16(32-33-18)10-4-11(19(22,23)24)6-12(5-10)20(25,26)27/h2-8H,1H3,(H,31,32,33)
InChIKeyJPOPDWFGWWIGIN-UHFFFAOYSA-N
MW548.93 g/mol
LogP6.96
Rot. Bonds5

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

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine (PubChem CID 118121976) has the molecular formula C20H11ClF6N6S2 and a molecular weight of 548.93 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine
PubChem CID118121976
Molecular FormulaC20H11ClF6N6S2
Molecular Weight548.93 g/mol
Exact Mass548.01
IUPAC Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine
SMILESCc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)nc1
InChIInChI=1S/C20H11ClF6N6S2/c1-9-2-3-14(28-8-9)34-17-29-13(21)7-15(30-17)35-18-31-16(32-33-18)10-4-11(19(22,23)24)6-12(5-10)20(25,26)27/h2-8H,1H3,(H,31,32,33)
InChIKeyJPOPDWFGWWIGIN-UHFFFAOYSA-N
XLogP6.96
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine?
The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine (CID 118121976) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine.
What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine?
The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine is Cc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)nc1.
What is the InChIKey of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine?
The InChIKey is JPOPDWFGWWIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6N6S2/c1-9-2-3-14(28-8-9)34-17-29-13(21)7-15(30-17)35-18-31-16(32-33-18)10-4-11(19(22,23)24)6-12(5-10)20(25,26)27/h2-8H,1H3,(H,31,32,33).
What are the key properties of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine?
4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine has a molecular weight of 548.93 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(5-methyl-2-pyridinyl)sulfanyl]pyrimidine is sourced from PubChem (CID 118121976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).