7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C13H10ClFN4O — CID 65432875

IUPAC7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1cccc(F)c1-c1nnc2cc(Cl)nc(C)n12
InChIInChI=1S/C13H10ClFN4O/c1-7-16-10(14)6-11-17-18-13(19(7)11)12-8(15)4-3-5-9(12)20-2/h3-6H,1-2H3
InChIKeyABJRGJGBJNOQHM-UHFFFAOYSA-N
MW292.70 g/mol
LogP2.90
Rot. Bonds2

About 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65432875) has the molecular formula C13H10ClFN4O and a molecular weight of 292.70 g/mol. Its IUPAC name is 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65432875
Molecular FormulaC13H10ClFN4O
Molecular Weight292.70 g/mol
Exact Mass292.05
IUPAC Name7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1cccc(F)c1-c1nnc2cc(Cl)nc(C)n12
InChIInChI=1S/C13H10ClFN4O/c1-7-16-10(14)6-11-17-18-13(19(7)11)12-8(15)4-3-5-9(12)20-2/h3-6H,1-2H3
InChIKeyABJRGJGBJNOQHM-UHFFFAOYSA-N
XLogP2.90
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65432875) is 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is COc1cccc(F)c1-c1nnc2cc(Cl)nc(C)n12.
What is the InChIKey of 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is ABJRGJGBJNOQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O/c1-7-16-10(14)6-11-17-18-13(19(7)11)12-8(15)4-3-5-9(12)20-2/h3-6H,1-2H3.
What are the key properties of 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 292.70 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65432875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).