2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine

C15H15N5S — CID 937781

IUPAC2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
SMILESCc1cccc(CSc2nnc(-c3cnccn3)n2C)c1
InChIInChI=1S/C15H15N5S/c1-11-4-3-5-12(8-11)10-21-15-19-18-14(20(15)2)13-9-16-6-7-17-13/h3-9H,10H2,1-2H3
InChIKeyYJKPQEGTRRTGMR-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.87
Rot. Bonds4

About 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine

2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine (PubChem CID 937781) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
PubChem CID937781
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
SMILESCc1cccc(CSc2nnc(-c3cnccn3)n2C)c1
InChIInChI=1S/C15H15N5S/c1-11-4-3-5-12(8-11)10-21-15-19-18-14(20(15)2)13-9-16-6-7-17-13/h3-9H,10H2,1-2H3
InChIKeyYJKPQEGTRRTGMR-UHFFFAOYSA-N
XLogP2.87
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine (CID 937781) is 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine is Cc1cccc(CSc2nnc(-c3cnccn3)n2C)c1.
What is the InChIKey of 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is YJKPQEGTRRTGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-4-3-5-12(8-11)10-21-15-19-18-14(20(15)2)13-9-16-6-7-17-13/h3-9H,10H2,1-2H3.
What are the key properties of 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine?
2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 297.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 937781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).