7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine

C21H21N7O — CID 72548950

IUPAC7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
SMILESCOc1ccccc1N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C21H21N7O/c1-29-18-10-6-5-9-17(18)26-11-13-27(14-12-26)20-19-21(23-15-22-20)28(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyLSGOESOUFVTROS-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.55
Rot. Bonds4

About 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine

7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine (PubChem CID 72548950) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
PubChem CID72548950
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
SMILESCOc1ccccc1N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C21H21N7O/c1-29-18-10-6-5-9-17(18)26-11-13-27(14-12-26)20-19-21(23-15-22-20)28(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyLSGOESOUFVTROS-UHFFFAOYSA-N
XLogP2.55
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine (CID 72548950) is 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine is COc1ccccc1N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The InChIKey is LSGOESOUFVTROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-29-18-10-6-5-9-17(18)26-11-13-27(14-12-26)20-19-21(23-15-22-20)28(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine has a molecular weight of 387.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 72548950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).