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

C17H21N7 — CID 648348

IUPAC3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C17H21N7/c1-2-22-8-10-23(11-9-22)16-15-17(19-13-18-16)24(21-20-15)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyMOZRTQHDQXKLKC-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.41
Rot. Bonds4

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

3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 648348) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID648348
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C17H21N7/c1-2-22-8-10-23(11-9-22)16-15-17(19-13-18-16)24(21-20-15)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyMOZRTQHDQXKLKC-UHFFFAOYSA-N
XLogP1.41
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine (CID 648348) is 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine is CCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is MOZRTQHDQXKLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-2-22-8-10-23(11-9-22)16-15-17(19-13-18-16)24(21-20-15)12-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine?
3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 323.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 648348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).