7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C19H21F3N6O — CID 133299614

IUPAC7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C(C)N2CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)c1
InChIInChI=1S/C19H21F3N6O/c1-13(14-4-3-5-15(10-14)29-2)26-6-8-27(9-7-26)17-11-16(19(20,21)22)25-18-23-12-24-28(17)18/h3-5,10-13H,6-9H2,1-2H3
InChIKeyBBGOXEMFMKBCEC-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.03
Rot. Bonds4

About 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133299614) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133299614
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C(C)N2CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)c1
InChIInChI=1S/C19H21F3N6O/c1-13(14-4-3-5-15(10-14)29-2)26-6-8-27(9-7-26)17-11-16(19(20,21)22)25-18-23-12-24-28(17)18/h3-5,10-13H,6-9H2,1-2H3
InChIKeyBBGOXEMFMKBCEC-UHFFFAOYSA-N
XLogP3.03
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094621
N-[(5-fluoro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133341737
7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75401512
1-(2-methoxyethyl)-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-2-one
CID 154736285
6-(4-methoxyphenyl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097569
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
1-[4-(difluoromethylsulfonyl)phenyl]-4-[1-(3-methoxyphenyl)ethyl]piperazine
CID 133299610
3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 127742253
[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]methanol
CID 56814951
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133356577
7-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133274321

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133299614) is 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C(C)N2CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)c1.
What is the InChIKey of 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BBGOXEMFMKBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-13(14-4-3-5-15(10-14)29-2)26-6-8-27(9-7-26)17-11-16(19(20,21)22)25-18-23-12-24-28(17)18/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 406.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133299614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).