methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate

C17H19N7O2 — CID 41245580

IUPACmethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C17H19N7O2/c1-26-17(25)23-9-7-22(8-10-23)15-14-16(19-12-18-15)24(21-20-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyZSSAOHFMUSUFOU-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.16
Rot. Bonds3

About methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate

methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (PubChem CID 41245580) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
PubChem CID41245580
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C17H19N7O2/c1-26-17(25)23-9-7-22(8-10-23)15-14-16(19-12-18-15)24(21-20-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyZSSAOHFMUSUFOU-UHFFFAOYSA-N
XLogP1.16
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (CID 41245580) is methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The InChIKey is ZSSAOHFMUSUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-26-17(25)23-9-7-22(8-10-23)15-14-16(19-12-18-15)24(21-20-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 41245580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).