(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone

C11H13N7O — CID 47334866

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H13N7O/c19-10(9-8-14-16-15-9)17-4-6-18(7-5-17)11-12-2-1-3-13-11/h1-3,8H,4-7H2,(H,14,15,16)
InChIKeyMYJZKLUONGGGIT-UHFFFAOYSA-N
MW259.27 g/mol
LogP-0.44
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone (PubChem CID 47334866) has the molecular formula C11H13N7O and a molecular weight of 259.27 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone
PubChem CID47334866
Molecular FormulaC11H13N7O
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H13N7O/c19-10(9-8-14-16-15-9)17-4-6-18(7-5-17)11-12-2-1-3-13-11/h1-3,8H,4-7H2,(H,14,15,16)
InChIKeyMYJZKLUONGGGIT-UHFFFAOYSA-N
XLogP-0.44
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone (CID 47334866) is (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is MYJZKLUONGGGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O/c19-10(9-8-14-16-15-9)17-4-6-18(7-5-17)11-12-2-1-3-13-11/h1-3,8H,4-7H2,(H,14,15,16).
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 259.27 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 47334866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).