3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine

C16H19N7 — CID 1446155

IUPAC3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C16H19N7/c1-21-7-9-22(10-8-21)15-14-16(18-12-17-15)23(20-19-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyXPBQSYLKVLARIE-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.02
Rot. Bonds3

About 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine

3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 1446155) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID1446155
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C16H19N7/c1-21-7-9-22(10-8-21)15-14-16(18-12-17-15)23(20-19-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyXPBQSYLKVLARIE-UHFFFAOYSA-N
XLogP1.02
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 41245466
3-methyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7424099
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245499
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
(3R,6R)-1-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-6-methylpiperidin-3-ol
CID 138018775

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine (CID 1446155) is 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine is CN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is XPBQSYLKVLARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-21-7-9-22(10-8-21)15-14-16(18-12-17-15)23(20-19-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 309.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 1446155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).