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

C22H15Cl3N8S3 — CID 134460888

IUPAC4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C22H15Cl3N8S3/c1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h3-9H,1-2H3,(H,28,30,32)(H,29,31,33)
InChIKeyBZMLBODGMVNNOU-UHFFFAOYSA-N
MW593.98 g/mol
LogP7.34
Rot. Bonds7

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

4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 134460888) has the molecular formula C22H15Cl3N8S3 and a molecular weight of 593.98 g/mol. Its IUPAC name is 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
PubChem CID134460888
Molecular FormulaC22H15Cl3N8S3
Molecular Weight593.98 g/mol
Exact Mass591.96
IUPAC Name4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C22H15Cl3N8S3/c1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h3-9H,1-2H3,(H,28,30,32)(H,29,31,33)
InChIKeyBZMLBODGMVNNOU-UHFFFAOYSA-N
XLogP7.34
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 134460888) is 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1.
What is the InChIKey of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The InChIKey is BZMLBODGMVNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N8S3/c1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h3-9H,1-2H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 593.98 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 134460888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).