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

C16H19N7O — CID 7192821

IUPAC7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c3nnn4C)CC2)cc1
InChIInChI=1S/C16H19N7O/c1-21-15-14(19-20-21)16(18-11-17-15)23-9-7-22(8-10-23)12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyHGSOLTPBXYKOLK-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.09
Rot. Bonds3

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

7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine (PubChem CID 7192821) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine
PubChem CID7192821
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c3nnn4C)CC2)cc1
InChIInChI=1S/C16H19N7O/c1-21-15-14(19-20-21)16(18-11-17-15)23-9-7-22(8-10-23)12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyHGSOLTPBXYKOLK-UHFFFAOYSA-N
XLogP1.09
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine (CID 7192821) is 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine is COc1ccc(N2CCN(c3ncnc4c3nnn4C)CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine?
The InChIKey is HGSOLTPBXYKOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-21-15-14(19-20-21)16(18-11-17-15)23-9-7-22(8-10-23)12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine?
7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine has a molecular weight of 325.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7192821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).