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

C19H18ClFN4O — CID 4611611

IUPAC7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C19H18ClFN4O/c1-2-26-13-8-6-12(7-9-13)16-10-17(25-19(24-16)22-11-23-25)18-14(20)4-3-5-15(18)21/h3-9,11,16-17H,2,10H2,1H3,(H,22,23,24)
InChIKeyBQAWFTHNSWQFFT-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.62
Rot. Bonds4

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

7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4611611) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4611611
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C19H18ClFN4O/c1-2-26-13-8-6-12(7-9-13)16-10-17(25-19(24-16)22-11-23-25)18-14(20)4-3-5-15(18)21/h3-9,11,16-17H,2,10H2,1H3,(H,22,23,24)
InChIKeyBQAWFTHNSWQFFT-UHFFFAOYSA-N
XLogP4.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Ethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662176
7-(4-Ethoxyphenyl)-5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950551
5-[2-(Difluoromethoxy)phenyl]-7-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3237039
7-(3-Chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3793934
5-(4-Ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3823313
7-(2-Ethoxyphenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 4562813
5-(2-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 645660
5-(4-Fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662456
7-(2-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662654
7-(2-Chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662740
5-(2,4-Dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2947517
5-(2,4-Dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154587

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4611611) is 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BQAWFTHNSWQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-2-26-13-8-6-12(7-9-13)16-10-17(25-19(24-16)22-11-23-25)18-14(20)4-3-5-15(18)21/h3-9,11,16-17H,2,10H2,1H3,(H,22,23,24).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 372.83 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4611611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).