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

C19H16ClF6N5S2 — CID 72947105

IUPAC4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine
SMILESCCCCCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C19H16ClF6N5S2/c1-2-3-4-5-32-16-27-13(20)9-14(28-16)33-17-29-15(30-31-17)10-6-11(18(21,22)23)8-12(7-10)19(24,25)26/h6-9H,2-5H2,1H3,(H,29,30,31)
InChIKeyPUJJNLBOMUFICH-UHFFFAOYSA-N
MW527.95 g/mol
LogP7.39
Rot. Bonds8

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

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine (PubChem CID 72947105) has the molecular formula C19H16ClF6N5S2 and a molecular weight of 527.95 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine
PubChem CID72947105
Molecular FormulaC19H16ClF6N5S2
Molecular Weight527.95 g/mol
Exact Mass527.04
IUPAC Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine
SMILESCCCCCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C19H16ClF6N5S2/c1-2-3-4-5-32-16-27-13(20)9-14(28-16)33-17-29-15(30-31-17)10-6-11(18(21,22)23)8-12(7-10)19(24,25)26/h6-9H,2-5H2,1H3,(H,29,30,31)
InChIKeyPUJJNLBOMUFICH-UHFFFAOYSA-N
XLogP7.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-pentylsulfanylpyrimidine?
The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine (CID 72947105) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine.
What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine?
The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine is CCCCCSc1nc(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-pentylsulfanylpyrimidine?
The InChIKey is PUJJNLBOMUFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N5S2/c1-2-3-4-5-32-16-27-13(20)9-14(28-16)33-17-29-15(30-31-17)10-6-11(18(21,22)23)8-12(7-10)19(24,25)26/h6-9H,2-5H2,1H3,(H,29,30,31).
What are the key properties of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine?
4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pentylsulfanylpyrimidine has a molecular weight of 527.95 g/mol, XLogP of 7.39, 8 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-pentylsulfanylpyrimidine is sourced from PubChem (CID 72947105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).