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

C11H16N8O — CID 90653500

IUPAC3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C11H16N8O/c20-10(3-6-19-8-14-16-17-19)18-4-1-9(2-5-18)11-12-7-13-15-11/h7-9H,1-6H2,(H,12,13,15)
InChIKeyWRJXHOZAQOLWDE-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.41
Rot. Bonds4

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

3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 90653500) has the molecular formula C11H16N8O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID90653500
Molecular FormulaC11H16N8O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C11H16N8O/c20-10(3-6-19-8-14-16-17-19)18-4-1-9(2-5-18)11-12-7-13-15-11/h7-9H,1-6H2,(H,12,13,15)
InChIKeyWRJXHOZAQOLWDE-UHFFFAOYSA-N
XLogP-0.41
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 90653500) is 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCn1cnnn1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is WRJXHOZAQOLWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N8O/c20-10(3-6-19-8-14-16-17-19)18-4-1-9(2-5-18)11-12-7-13-15-11/h7-9H,1-6H2,(H,12,13,15).
What are the key properties of 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 276.30 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90653500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).