5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H6Cl2F2N4O — CID 11336494

IUPAC5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl
InChIInChI=1S/C12H6Cl2F2N4O/c1-21-7-3-5(15)2-6(16)8(7)9-10(13)19-12-17-4-18-20(12)11(9)14/h2-4H,1H3
InChIKeyPBMUONHRNFUMDR-UHFFFAOYSA-N
MW331.11 g/mol
LogP3.38
Rot. Bonds2

About 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 11336494) has the molecular formula C12H6Cl2F2N4O and a molecular weight of 331.11 g/mol. Its IUPAC name is 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID11336494
Molecular FormulaC12H6Cl2F2N4O
Molecular Weight331.11 g/mol
Exact Mass329.99
IUPAC Name5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl
InChIInChI=1S/C12H6Cl2F2N4O/c1-21-7-3-5(15)2-6(16)8(7)9-10(13)19-12-17-4-18-20(12)11(9)14/h2-4H,1H3
InChIKeyPBMUONHRNFUMDR-UHFFFAOYSA-N
XLogP3.38
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 11336494) is 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(F)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl.
What is the InChIKey of 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PBMUONHRNFUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F2N4O/c1-21-7-3-5(15)2-6(16)8(7)9-10(13)19-12-17-4-18-20(12)11(9)14/h2-4H,1H3.
What are the key properties of 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 331.11 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).