2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol

C12H11N5O — CID 113347556

IUPAC2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nccn2cnnc12
InChIInChI=1S/C12H11N5O/c18-10-4-2-1-3-9(10)7-14-11-12-16-15-8-17(12)6-5-13-11/h1-6,8,18H,7H2,(H,13,14)
InChIKeyKETVMIPZESSKMW-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.44
Rot. Bonds3

About 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol

2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol (PubChem CID 113347556) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol
PubChem CID113347556
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nccn2cnnc12
InChIInChI=1S/C12H11N5O/c18-10-4-2-1-3-9(10)7-14-11-12-16-15-8-17(12)6-5-13-11/h1-6,8,18H,7H2,(H,13,14)
InChIKeyKETVMIPZESSKMW-UHFFFAOYSA-N
XLogP1.44
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol?
The IUPAC name of 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol (CID 113347556) is 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol.
What is the SMILES notation for 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol?
The canonical SMILES for 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol is Oc1ccccc1CNc1nccn2cnnc12.
What is the InChIKey of 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol?
The InChIKey is KETVMIPZESSKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c18-10-4-2-1-3-9(10)7-14-11-12-16-15-8-17(12)6-5-13-11/h1-6,8,18H,7H2,(H,13,14).
What are the key properties of 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol?
2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol has a molecular weight of 241.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]phenol is sourced from PubChem (CID 113347556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).