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

C16H23N7O — CID 72933217

IUPAC1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C16H23N7O/c1-2-15(24)21-7-5-12(6-8-21)16-20-19-14(23(16)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3
InChIKeyZLYURTHSSKUTSJ-UHFFFAOYSA-N
MW329.41 g/mol
LogP1.37
Rot. Bonds5

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

1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 72933217) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID72933217
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C16H23N7O/c1-2-15(24)21-7-5-12(6-8-21)16-20-19-14(23(16)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3
InChIKeyZLYURTHSSKUTSJ-UHFFFAOYSA-N
XLogP1.37
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 72933217) is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ZLYURTHSSKUTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-2-15(24)21-7-5-12(6-8-21)16-20-19-14(23(16)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 329.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72933217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).