4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol

C13H11ClN6O — CID 137430526

IUPAC4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol
SMILESCc1nc(-c2nc(N)cnc2-c2ccc(O)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H11ClN6O/c1-6-17-13(20-19-6)12-11(16-5-10(15)18-12)7-2-3-9(21)8(14)4-7/h2-5,21H,1H3,(H2,15,18)(H,17,19,20)
InChIKeyZIXJVJVGZGGZAU-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.18
Rot. Bonds2

About 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol

4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol (PubChem CID 137430526) has the molecular formula C13H11ClN6O and a molecular weight of 302.73 g/mol. Its IUPAC name is 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol.

Molecular Properties

Compound Name4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol
PubChem CID137430526
Molecular FormulaC13H11ClN6O
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol
SMILESCc1nc(-c2nc(N)cnc2-c2ccc(O)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H11ClN6O/c1-6-17-13(20-19-6)12-11(16-5-10(15)18-12)7-2-3-9(21)8(14)4-7/h2-5,21H,1H3,(H2,15,18)(H,17,19,20)
InChIKeyZIXJVJVGZGGZAU-UHFFFAOYSA-N
XLogP2.18
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol?
The IUPAC name of 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol (CID 137430526) is 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol.
What is the SMILES notation for 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol?
The canonical SMILES for 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol is Cc1nc(-c2nc(N)cnc2-c2ccc(O)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol?
The InChIKey is ZIXJVJVGZGGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O/c1-6-17-13(20-19-6)12-11(16-5-10(15)18-12)7-2-3-9(21)8(14)4-7/h2-5,21H,1H3,(H2,15,18)(H,17,19,20).
What are the key properties of 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol?
4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol has a molecular weight of 302.73 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]-2-chlorophenol is sourced from PubChem (CID 137430526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).