7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C17H16Cl2FN5 — CID 10134357

IUPAC7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1-c1c(Cl)nc2ncnn2c1N1CCCCCC1
InChIInChI=1S/C17H16Cl2FN5/c18-11-6-5-7-12(20)13(11)14-15(19)23-17-21-10-22-25(17)16(14)24-8-3-1-2-4-9-24/h5-7,10H,1-4,8-9H2
InChIKeySGJOWQMRNIBZSC-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.62
Rot. Bonds2

About 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 10134357) has the molecular formula C17H16Cl2FN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID10134357
Molecular FormulaC17H16Cl2FN5
Molecular Weight380.25 g/mol
Exact Mass379.08
IUPAC Name7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1-c1c(Cl)nc2ncnn2c1N1CCCCCC1
InChIInChI=1S/C17H16Cl2FN5/c18-11-6-5-7-12(20)13(11)14-15(19)23-17-21-10-22-25(17)16(14)24-8-3-1-2-4-9-24/h5-7,10H,1-4,8-9H2
InChIKeySGJOWQMRNIBZSC-UHFFFAOYSA-N
XLogP4.62
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 10134357) is 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cccc(Cl)c1-c1c(Cl)nc2ncnn2c1N1CCCCCC1.
What is the InChIKey of 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SGJOWQMRNIBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN5/c18-11-6-5-7-12(20)13(11)14-15(19)23-17-21-10-22-25(17)16(14)24-8-3-1-2-4-9-24/h5-7,10H,1-4,8-9H2.
What are the key properties of 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 380.25 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 10134357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).