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

C19H35N5O — CID 95124062

IUPAC4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCN1CCC[C@@H](CN2CCC(Cc3nn(C)c(=O)n3CC)CC2)C1
InChIInChI=1S/C19H35N5O/c1-4-22-10-6-7-17(14-22)15-23-11-8-16(9-12-23)13-18-20-21(3)19(25)24(18)5-2/h16-17H,4-15H2,1-3H3/t17-/m1/s1
InChIKeyYJWGNUIMDXPLLC-QGZVFWFLSA-N
MW349.52 g/mol
LogP1.59
Rot. Bonds6

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

4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 95124062) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID95124062
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCN1CCC[C@@H](CN2CCC(Cc3nn(C)c(=O)n3CC)CC2)C1
InChIInChI=1S/C19H35N5O/c1-4-22-10-6-7-17(14-22)15-23-11-8-16(9-12-23)13-18-20-21(3)19(25)24(18)5-2/h16-17H,4-15H2,1-3H3/t17-/m1/s1
InChIKeyYJWGNUIMDXPLLC-QGZVFWFLSA-N
XLogP1.59
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (CID 95124062) is 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is CCN1CCC[C@@H](CN2CCC(Cc3nn(C)c(=O)n3CC)CC2)C1.
What is the InChIKey of 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is YJWGNUIMDXPLLC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H35N5O/c1-4-22-10-6-7-17(14-22)15-23-11-8-16(9-12-23)13-18-20-21(3)19(25)24(18)5-2/h16-17H,4-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 349.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[1-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).