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

C18H14N4O2 — CID 135429502

IUPAC2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1O
InChIInChI=1S/C18H14N4O2/c1-10-6-7-13(23)14(16(10)24)17-20-18(22-21-17)15-12-5-3-2-4-11(12)8-9-19-15/h2-9,23-24H,1H3,(H,20,21,22)
InChIKeyIVMYBGFHFIDTTR-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.41
Rot. Bonds2

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

2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol (PubChem CID 135429502) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol
PubChem CID135429502
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1O
InChIInChI=1S/C18H14N4O2/c1-10-6-7-13(23)14(16(10)24)17-20-18(22-21-17)15-12-5-3-2-4-11(12)8-9-19-15/h2-9,23-24H,1H3,(H,20,21,22)
InChIKeyIVMYBGFHFIDTTR-UHFFFAOYSA-N
XLogP3.41
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol?
The IUPAC name of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol (CID 135429502) is 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol.
What is the SMILES notation for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol?
The canonical SMILES for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol is Cc1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1O.
What is the InChIKey of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol?
The InChIKey is IVMYBGFHFIDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-10-6-7-13(23)14(16(10)24)17-20-18(22-21-17)15-12-5-3-2-4-11(12)8-9-19-15/h2-9,23-24H,1H3,(H,20,21,22).
What are the key properties of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol?
2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol has a molecular weight of 318.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-methylbenzene-1,3-diol is sourced from PubChem (CID 135429502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).