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

C18H11ClFN5S2 — CID 118121905

IUPAC4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
SMILESFc1cccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1
InChIInChI=1S/C18H11ClFN5S2/c19-14-10-15(22-17(21-14)26-13-7-2-1-3-8-13)27-18-23-16(24-25-18)11-5-4-6-12(20)9-11/h1-10H,(H,23,24,25)
InChIKeySFVUXOQYTQUMEB-UHFFFAOYSA-N
MW415.91 g/mol
LogP5.36
Rot. Bonds5

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

4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine (PubChem CID 118121905) has the molecular formula C18H11ClFN5S2 and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
PubChem CID118121905
Molecular FormulaC18H11ClFN5S2
Molecular Weight415.91 g/mol
Exact Mass415.01
IUPAC Name4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
SMILESFc1cccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1
InChIInChI=1S/C18H11ClFN5S2/c19-14-10-15(22-17(21-14)26-13-7-2-1-3-8-13)27-18-23-16(24-25-18)11-5-4-6-12(20)9-11/h1-10H,(H,23,24,25)
InChIKeySFVUXOQYTQUMEB-UHFFFAOYSA-N
XLogP5.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine (CID 118121905) is 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine is Fc1cccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.
What is the InChIKey of 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The InChIKey is SFVUXOQYTQUMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN5S2/c19-14-10-15(22-17(21-14)26-13-7-2-1-3-8-13)27-18-23-16(24-25-18)11-5-4-6-12(20)9-11/h1-10H,(H,23,24,25).
What are the key properties of 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine has a molecular weight of 415.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine is sourced from PubChem (CID 118121905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).