6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine

C18H18N8 — CID 75371370

IUPAC6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine
SMILESc1ccc(-c2n[nH]c(C3CCN(c4ncnc5nc[nH]c45)CC3)n2)cc1
InChIInChI=1S/C18H18N8/c1-2-4-12(5-3-1)15-23-16(25-24-15)13-6-8-26(9-7-13)18-14-17(20-10-19-14)21-11-22-18/h1-5,10-11,13H,6-9H2,(H,23,24,25)(H,19,20,21,22)
InChIKeyYPFQEQOBKLLJFQ-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.52
Rot. Bonds3

About 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine

6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine (PubChem CID 75371370) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine
PubChem CID75371370
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine
SMILESc1ccc(-c2n[nH]c(C3CCN(c4ncnc5nc[nH]c45)CC3)n2)cc1
InChIInChI=1S/C18H18N8/c1-2-4-12(5-3-1)15-23-16(25-24-15)13-6-8-26(9-7-13)18-14-17(20-10-19-14)21-11-22-18/h1-5,10-11,13H,6-9H2,(H,23,24,25)(H,19,20,21,22)
InChIKeyYPFQEQOBKLLJFQ-UHFFFAOYSA-N
XLogP2.52
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine (CID 75371370) is 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine is c1ccc(-c2n[nH]c(C3CCN(c4ncnc5nc[nH]c45)CC3)n2)cc1.
What is the InChIKey of 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine?
The InChIKey is YPFQEQOBKLLJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-2-4-12(5-3-1)15-23-16(25-24-15)13-6-8-26(9-7-13)18-14-17(20-10-19-14)21-11-22-18/h1-5,10-11,13H,6-9H2,(H,23,24,25)(H,19,20,21,22).
What are the key properties of 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine?
6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine has a molecular weight of 346.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine is sourced from PubChem (CID 75371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).