1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine

C19H23N5O — CID 90101638

IUPAC1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine
SMILESC1=NC(c2ccc(-c3ncn[nH]3)cc2)=CN(CCC2CCOCC2)C1
InChIInChI=1S/C19H23N5O/c1-3-17(19-21-14-22-23-19)4-2-16(1)18-13-24(10-8-20-18)9-5-15-6-11-25-12-7-15/h1-4,8,13-15H,5-7,9-12H2,(H,21,22,23)
InChIKeyXRSRKHKUDQCXRG-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine

1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine (PubChem CID 90101638) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine
PubChem CID90101638
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine
SMILESC1=NC(c2ccc(-c3ncn[nH]3)cc2)=CN(CCC2CCOCC2)C1
InChIInChI=1S/C19H23N5O/c1-3-17(19-21-14-22-23-19)4-2-16(1)18-13-24(10-8-20-18)9-5-15-6-11-25-12-7-15/h1-4,8,13-15H,5-7,9-12H2,(H,21,22,23)
InChIKeyXRSRKHKUDQCXRG-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine?
The IUPAC name of 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine (CID 90101638) is 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine.
What is the SMILES notation for 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine?
The canonical SMILES for 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine is C1=NC(c2ccc(-c3ncn[nH]3)cc2)=CN(CCC2CCOCC2)C1.
What is the InChIKey of 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine?
The InChIKey is XRSRKHKUDQCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-17(19-21-14-22-23-19)4-2-16(1)18-13-24(10-8-20-18)9-5-15-6-11-25-12-7-15/h1-4,8,13-15H,5-7,9-12H2,(H,21,22,23).
What are the key properties of 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine?
1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine has a molecular weight of 337.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine is sourced from PubChem (CID 90101638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).