1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C16H15N7O — CID 154942735

IUPAC1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1nc(-c2ccc(Cn3ncc4cncnc43)cc2)nn1C
InChIInChI=1S/C16H15N7O/c1-22-16(24-2)20-14(21-22)12-5-3-11(4-6-12)9-23-15-13(8-19-23)7-17-10-18-15/h3-8,10H,9H2,1-2H3
InChIKeyLLLYRYUPKXZTGW-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.68
Rot. Bonds4

About 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine

1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 154942735) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID154942735
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1nc(-c2ccc(Cn3ncc4cncnc43)cc2)nn1C
InChIInChI=1S/C16H15N7O/c1-22-16(24-2)20-14(21-22)12-5-3-11(4-6-12)9-23-15-13(8-19-23)7-17-10-18-15/h3-8,10H,9H2,1-2H3
InChIKeyLLLYRYUPKXZTGW-UHFFFAOYSA-N
XLogP1.68
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 154942735) is 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1nc(-c2ccc(Cn3ncc4cncnc43)cc2)nn1C.
What is the InChIKey of 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is LLLYRYUPKXZTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-22-16(24-2)20-14(21-22)12-5-3-11(4-6-12)9-23-15-13(8-19-23)7-17-10-18-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 321.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154942735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).