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

C20H16ClN5S2 — CID 118121904

IUPAC4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
SMILESCc1cc(C)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1
InChIInChI=1S/C20H16ClN5S2/c1-12-8-13(2)10-14(9-12)18-24-20(26-25-18)28-17-11-16(21)22-19(23-17)27-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,24,25,26)
InChIKeyWVDRIESWPUFRDL-UHFFFAOYSA-N
MW425.97 g/mol
LogP5.83
Rot. Bonds5

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

4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine (PubChem CID 118121904) has the molecular formula C20H16ClN5S2 and a molecular weight of 425.97 g/mol. Its IUPAC name is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
PubChem CID118121904
Molecular FormulaC20H16ClN5S2
Molecular Weight425.97 g/mol
Exact Mass425.05
IUPAC Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine
SMILESCc1cc(C)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1
InChIInChI=1S/C20H16ClN5S2/c1-12-8-13(2)10-14(9-12)18-24-20(26-25-18)28-17-11-16(21)22-19(23-17)27-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,24,25,26)
InChIKeyWVDRIESWPUFRDL-UHFFFAOYSA-N
XLogP5.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.97
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-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine (CID 118121904) is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine is Cc1cc(C)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.
What is the InChIKey of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
The InChIKey is WVDRIESWPUFRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5S2/c1-12-8-13(2)10-14(9-12)18-24-20(26-25-18)28-17-11-16(21)22-19(23-17)27-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine?
4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine has a molecular weight of 425.97 g/mol, XLogP of 5.83, 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-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine is sourced from PubChem (CID 118121904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).