3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C12H17N7O — CID 90652253

IUPAC3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H17N7O/c20-11(3-5-19-9-13-7-16-19)18-4-1-2-10(6-18)12-14-8-15-17-12/h7-10H,1-6H2,(H,14,15,17)
InChIKeyJYQZDZAKPQCQKZ-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.19
Rot. Bonds4

About 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 90652253) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID90652253
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H17N7O/c20-11(3-5-19-9-13-7-16-19)18-4-1-2-10(6-18)12-14-8-15-17-12/h7-10H,1-6H2,(H,14,15,17)
InChIKeyJYQZDZAKPQCQKZ-UHFFFAOYSA-N
XLogP0.19
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 90652253) is 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCn1cncn1)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is JYQZDZAKPQCQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c20-11(3-5-19-9-13-7-16-19)18-4-1-2-10(6-18)12-14-8-15-17-12/h7-10H,1-6H2,(H,14,15,17).
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 275.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90652253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).