1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C14H21N7O — CID 72839776

IUPAC1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C14H21N7O/c1-3-21-13(8-20-10-15-9-16-20)17-18-14(21)12-4-6-19(7-5-12)11(2)22/h9-10,12H,3-8H2,1-2H3
InChIKeyHJNMKTZSCQNQPH-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.66
Rot. Bonds4

About 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72839776) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72839776
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C14H21N7O/c1-3-21-13(8-20-10-15-9-16-20)17-18-14(21)12-4-6-19(7-5-12)11(2)22/h9-10,12H,3-8H2,1-2H3
InChIKeyHJNMKTZSCQNQPH-UHFFFAOYSA-N
XLogP0.66
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72839776) is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CCn1c(Cn2cncn2)nnc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is HJNMKTZSCQNQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-3-21-13(8-20-10-15-9-16-20)17-18-14(21)12-4-6-19(7-5-12)11(2)22/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 303.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).