7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C12H8ClFN4 — CID 62508923

IUPAC7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1ccc(F)c(-c2nnc3cc(Cl)ncn23)c1
InChIInChI=1S/C12H8ClFN4/c1-7-2-3-9(14)8(4-7)12-17-16-11-5-10(13)15-6-18(11)12/h2-6H,1H3
InChIKeyLLHGXPMGWNGXNC-UHFFFAOYSA-N
MW262.68 g/mol
LogP2.89
Rot. Bonds1

About 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 62508923) has the molecular formula C12H8ClFN4 and a molecular weight of 262.68 g/mol. Its IUPAC name is 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID62508923
Molecular FormulaC12H8ClFN4
Molecular Weight262.68 g/mol
Exact Mass262.04
IUPAC Name7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1ccc(F)c(-c2nnc3cc(Cl)ncn23)c1
InChIInChI=1S/C12H8ClFN4/c1-7-2-3-9(14)8(4-7)12-17-16-11-5-10(13)15-6-18(11)12/h2-6H,1H3
InChIKeyLLHGXPMGWNGXNC-UHFFFAOYSA-N
XLogP2.89
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 62508923) is 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1ccc(F)c(-c2nnc3cc(Cl)ncn23)c1.
What is the InChIKey of 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is LLHGXPMGWNGXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4/c1-7-2-3-9(14)8(4-7)12-17-16-11-5-10(13)15-6-18(11)12/h2-6H,1H3.
What are the key properties of 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 262.68 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 62508923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).