(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone

C13H22N4O — CID 114594632

IUPAC(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCCc1nc(C(=O)N2CC(C)CC(C)C2C)n[nH]1
InChIInChI=1S/C13H22N4O/c1-5-11-14-12(16-15-11)13(18)17-7-8(2)6-9(3)10(17)4/h8-10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyRXOJOEJBCPLSSY-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.87
Rot. Bonds2

About (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone

(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 114594632) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID114594632
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCCc1nc(C(=O)N2CC(C)CC(C)C2C)n[nH]1
InChIInChI=1S/C13H22N4O/c1-5-11-14-12(16-15-11)13(18)17-7-8(2)6-9(3)10(17)4/h8-10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyRXOJOEJBCPLSSY-UHFFFAOYSA-N
XLogP1.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 114594632) is (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone is CCc1nc(C(=O)N2CC(C)CC(C)C2C)n[nH]1.
What is the InChIKey of (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is RXOJOEJBCPLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-5-11-14-12(16-15-11)13(18)17-7-8(2)6-9(3)10(17)4/h8-10H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-1,2,4-triazol-3-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 114594632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).