3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

C16H17F3N6 — CID 3228269

IUPAC3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCN(CC)c1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H17F3N6/c1-3-24(4-2)13-12-14(21-15(20-13)16(17,18)19)25(23-22-12)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyGXWIQNNKRPUWTM-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.13
Rot. Bonds5

About 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228269) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228269
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCN(CC)c1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H17F3N6/c1-3-24(4-2)13-12-14(21-15(20-13)16(17,18)19)25(23-22-12)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyGXWIQNNKRPUWTM-UHFFFAOYSA-N
XLogP3.13
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine
CID 49830252
US10399985, Example 20
CID 118278203
9-Benzyl-8-bromoadenine
CID 9904551
4-(Azetidin-1-yl)-7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine
CID 60149170
PF-05270430
CID 68181896
5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine
CID 135418454
3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 10063481
9-(2-fluorobenzyl)-6-(methylamino)-9H-purine
CID 127779
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564
9-benzyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24776929

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3228269) is 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is CCN(CC)c1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GXWIQNNKRPUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6/c1-3-24(4-2)13-12-14(21-15(20-13)16(17,18)19)25(23-22-12)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 350.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N,N-diethyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).