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

C17H11ClN4O — CID 135429498

IUPAC4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Cl)cc1-c1n[nH]c(-c2nccc3ccccc23)n1
InChIInChI=1S/C17H11ClN4O/c18-11-5-6-14(23)13(9-11)16-20-17(22-21-16)15-12-4-2-1-3-10(12)7-8-19-15/h1-9,23H,(H,20,21,22)
InChIKeyFMHKPKWRQQQAMW-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.05
Rot. Bonds2

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

4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 135429498) has the molecular formula C17H11ClN4O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID135429498
Molecular FormulaC17H11ClN4O
Molecular Weight322.76 g/mol
Exact Mass322.06
IUPAC Name4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Cl)cc1-c1n[nH]c(-c2nccc3ccccc23)n1
InChIInChI=1S/C17H11ClN4O/c18-11-5-6-14(23)13(9-11)16-20-17(22-21-16)15-12-4-2-1-3-10(12)7-8-19-15/h1-9,23H,(H,20,21,22)
InChIKeyFMHKPKWRQQQAMW-UHFFFAOYSA-N
XLogP4.05
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[5-(3-Chlorobenzyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135507442
7-[5-[(4-chlorophenyl)methyl]-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135540473
2-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)phenol
CID 918274
4-Chloro-2-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenol
CID 135750243
4-[(4-chlorophenyl)methylamino]-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1,6-naphthyridin-8-ol
CID 156014011
4-chloro-1-[2-(1H-imidazol-5-yl)ethylamino]phthalazin-5-ol
CID 171357865
4-fluoro-2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429485
4-fluoro-2-[3-(1-isoquinolyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429497
4-chloro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429526
4-fluoro-2-[3-(3-methyl-2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429539
4-chloro-2-[3-[5-(trifluoromethyl)-2-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429572
2-[3-[5-(trifluoromethyl)-2-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429578

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol (CID 135429498) is 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol is Oc1ccc(Cl)cc1-c1n[nH]c(-c2nccc3ccccc23)n1.
What is the InChIKey of 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is FMHKPKWRQQQAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O/c18-11-5-6-14(23)13(9-11)16-20-17(22-21-16)15-12-4-2-1-3-10(12)7-8-19-15/h1-9,23H,(H,20,21,22).
What are the key properties of 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol?
4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 322.76 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 135429498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).