(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol

C12H10N4O — CID 79601052

IUPAC(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
SMILESOCc1nc(-c2nccc3ccccc23)n[nH]1
InChIInChI=1S/C12H10N4O/c17-7-10-14-12(16-15-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-6,17H,7H2,(H,14,15,16)
InChIKeyYSRPLUXTDMHSBW-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.51
Rot. Bonds2

About (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol

(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol (PubChem CID 79601052) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol.

Molecular Properties

Compound Name(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
PubChem CID79601052
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
SMILESOCc1nc(-c2nccc3ccccc23)n[nH]1
InChIInChI=1S/C12H10N4O/c17-7-10-14-12(16-15-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-6,17H,7H2,(H,14,15,16)
InChIKeyYSRPLUXTDMHSBW-UHFFFAOYSA-N
XLogP1.51
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol?
The IUPAC name of (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol (CID 79601052) is (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol.
What is the SMILES notation for (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol?
The canonical SMILES for (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol is OCc1nc(-c2nccc3ccccc23)n[nH]1.
What is the InChIKey of (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol?
The InChIKey is YSRPLUXTDMHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c17-7-10-14-12(16-15-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-6,17H,7H2,(H,14,15,16).
What are the key properties of (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol?
(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol has a molecular weight of 226.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol is sourced from PubChem (CID 79601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).