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

C21H12Cl4N8S3 — CID 2746796

IUPAC4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C21H12Cl4N8S3/c1-34-19-26-15(35-20-28-17(30-32-20)9-2-11(22)6-12(23)3-9)8-16(27-19)36-21-29-18(31-33-21)10-4-13(24)7-14(25)5-10/h2-8H,1H3,(H,28,30,32)(H,29,31,33)
InChIKeyPYUCNVHHUDEOAW-UHFFFAOYSA-N
MW614.40 g/mol
LogP7.68
Rot. Bonds7

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

4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 2746796) has the molecular formula C21H12Cl4N8S3 and a molecular weight of 614.40 g/mol. Its IUPAC name is 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
PubChem CID2746796
Molecular FormulaC21H12Cl4N8S3
Molecular Weight614.40 g/mol
Exact Mass611.91
IUPAC Name4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C21H12Cl4N8S3/c1-34-19-26-15(35-20-28-17(30-32-20)9-2-11(22)6-12(23)3-9)8-16(27-19)36-21-29-18(31-33-21)10-4-13(24)7-14(25)5-10/h2-8H,1H3,(H,28,30,32)(H,29,31,33)
InChIKeyPYUCNVHHUDEOAW-UHFFFAOYSA-N
XLogP7.68
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.40
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 2746796) is 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CSc1nc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1.
What is the InChIKey of 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The InChIKey is PYUCNVHHUDEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N8S3/c1-34-19-26-15(35-20-28-17(30-32-20)9-2-11(22)6-12(23)3-9)8-16(27-19)36-21-29-18(31-33-21)10-4-13(24)7-14(25)5-10/h2-8H,1H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 614.40 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 2746796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).