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

C12H8ClN5O — CID 135429607

IUPAC4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Cl)cc1-c1n[nH]c(-c2ncccn2)n1
InChIInChI=1S/C12H8ClN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18)
InChIKeyTWVHFDQTMZKFEY-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.29
Rot. Bonds2

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

4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 135429607) has the molecular formula C12H8ClN5O and a molecular weight of 273.68 g/mol. Its IUPAC name is 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID135429607
Molecular FormulaC12H8ClN5O
Molecular Weight273.68 g/mol
Exact Mass273.04
IUPAC Name4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Cl)cc1-c1n[nH]c(-c2ncccn2)n1
InChIInChI=1S/C12H8ClN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18)
InChIKeyTWVHFDQTMZKFEY-UHFFFAOYSA-N
XLogP2.29
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135429513
4-chloro-2-(2-chloropyrimidin-4-yl)phenol
CID 135743684
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
4-chloro-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)phenol
CID 135429673
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676
2-(2-aminopyrimidin-4-yl)-4-chlorophenol
CID 135905112
4-chloro-2-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)phenol
CID 135429643
4-chloro-2-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]phenol
CID 685709
4-chloro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137012886
5-(4-chloro-2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61354585
2-[5-(2-pyridin-2-ylethenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 3611136
2-[5-[2-(4-chlorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 2952229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol (CID 135429607) is 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol is Oc1ccc(Cl)cc1-c1n[nH]c(-c2ncccn2)n1.
What is the InChIKey of 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is TWVHFDQTMZKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18).
What are the key properties of 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 273.68 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 135429607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).