2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine

C12H8ClN5 — CID 30032592

IUPAC2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
SMILESClc1nc(-c2ccccc2)nn1-c1ncccn1
InChIInChI=1S/C12H8ClN5/c13-11-16-10(9-5-2-1-3-6-9)17-18(11)12-14-7-4-8-15-12/h1-8H
InChIKeyUPSONTHXJIMZLH-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.38
Rot. Bonds2

About 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine

2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine (PubChem CID 30032592) has the molecular formula C12H8ClN5 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
PubChem CID30032592
Molecular FormulaC12H8ClN5
Molecular Weight257.68 g/mol
Exact Mass257.05
IUPAC Name2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
SMILESClc1nc(-c2ccccc2)nn1-c1ncccn1
InChIInChI=1S/C12H8ClN5/c13-11-16-10(9-5-2-1-3-6-9)17-18(11)12-14-7-4-8-15-12/h1-8H
InChIKeyUPSONTHXJIMZLH-UHFFFAOYSA-N
XLogP2.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-(4-fluorophenyl)-3-phenyl-1,2,4-triazole
CID 30032544
2-(5-chloro-3-methyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032568
5-chloro-3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 70372932
2-(2,5-diphenyl-1,2,4-triazol-3-yl)pyridine
CID 102454692
2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
CID 30032648
2-phenylpyrimidine
CID 593578
2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
CID 86677493
5-chloro-3-phenyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
CID 43531878
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
CID 89201714
2,4-diphenylpyrimidine;yttrium
CID 59738567
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine (CID 30032592) is 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine is Clc1nc(-c2ccccc2)nn1-c1ncccn1.
What is the InChIKey of 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is UPSONTHXJIMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5/c13-11-16-10(9-5-2-1-3-6-9)17-18(11)12-14-7-4-8-15-12/h1-8H.
What are the key properties of 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine?
2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 257.68 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 30032592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).