4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C15H23N7O2 — CID 56743079

IUPAC4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)n3cncn3)CC2)nn(C)c1=O
InChIInChI=1S/C15H23N7O2/c1-4-21-13(18-19(3)15(21)24)12-5-7-20(8-6-12)14(23)11(2)22-10-16-9-17-22/h9-12H,4-8H2,1-3H3
InChIKeyYKDYKMKNGOTCEP-UHFFFAOYSA-N
MW333.40 g/mol
LogP0.16
Rot. Bonds4

About 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 56743079) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID56743079
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)n3cncn3)CC2)nn(C)c1=O
InChIInChI=1S/C15H23N7O2/c1-4-21-13(18-19(3)15(21)24)12-5-7-20(8-6-12)14(23)11(2)22-10-16-9-17-22/h9-12H,4-8H2,1-3H3
InChIKeyYKDYKMKNGOTCEP-UHFFFAOYSA-N
XLogP0.16
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 56743079) is 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C(C)n3cncn3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is YKDYKMKNGOTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-4-21-13(18-19(3)15(21)24)12-5-7-20(8-6-12)14(23)11(2)22-10-16-9-17-22/h9-12H,4-8H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 333.40 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56743079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).