benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C18H17F3N6O2 — CID 133397603

IUPACbenzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)14-10-15(27-16(24-14)22-12-23-27)25-6-8-26(9-7-25)17(28)29-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyWCZDACLAULPYBK-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.60
Rot. Bonds3

About benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 133397603) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID133397603
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Namebenzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)14-10-15(27-16(24-14)22-12-23-27)25-6-8-26(9-7-25)17(28)29-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyWCZDACLAULPYBK-UHFFFAOYSA-N
XLogP2.60
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75401512
benzyl piperidine-1-carboxylate
CID 158057698
2-amino-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596320
benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 118030495
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 133397603) is benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1.
What is the InChIKey of benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is WCZDACLAULPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)14-10-15(27-16(24-14)22-12-23-27)25-6-8-26(9-7-25)17(28)29-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2.
What are the key properties of benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 133397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).