5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C17H16ClF2N5 — CID 87861539

IUPAC5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2CCC(C)C2)cc1F
InChIInChI=1S/C17H16ClF2N5/c1-9-3-4-24(7-9)16-14(11-6-12(19)10(2)5-13(11)20)15(18)23-17-21-8-22-25(16)17/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOMIMHRYVGKTNJQ-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.88
Rot. Bonds2

About 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 87861539) has the molecular formula C17H16ClF2N5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID87861539
Molecular FormulaC17H16ClF2N5
Molecular Weight363.80 g/mol
Exact Mass363.11
IUPAC Name5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2CCC(C)C2)cc1F
InChIInChI=1S/C17H16ClF2N5/c1-9-3-4-24(7-9)16-14(11-6-12(19)10(2)5-13(11)20)15(18)23-17-21-8-22-25(16)17/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOMIMHRYVGKTNJQ-UHFFFAOYSA-N
XLogP3.88
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 87861539) is 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2CCC(C)C2)cc1F.
What is the InChIKey of 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OMIMHRYVGKTNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N5/c1-9-3-4-24(7-9)16-14(11-6-12(19)10(2)5-13(11)20)15(18)23-17-21-8-22-25(16)17/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 363.80 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 87861539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).