N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide

C9H16N4O2 — CID 154847590

IUPACN,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCN(Cc1n[nH]c(=O)[nH]1)C(=O)C(C)(C)C
InChIInChI=1S/C9H16N4O2/c1-9(2,3)7(14)13(4)5-6-10-8(15)12-11-6/h5H2,1-4H3,(H2,10,11,12,15)
InChIKeySMRGULHPAUVDIF-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.10
Rot. Bonds2

About N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide

N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 154847590) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID154847590
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC NameN,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCN(Cc1n[nH]c(=O)[nH]1)C(=O)C(C)(C)C
InChIInChI=1S/C9H16N4O2/c1-9(2,3)7(14)13(4)5-6-10-8(15)12-11-6/h5H2,1-4H3,(H2,10,11,12,15)
InChIKeySMRGULHPAUVDIF-UHFFFAOYSA-N
XLogP0.10
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide (CID 154847590) is N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide is CN(Cc1n[nH]c(=O)[nH]1)C(=O)C(C)(C)C.
What is the InChIKey of N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is SMRGULHPAUVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)7(14)13(4)5-6-10-8(15)12-11-6/h5H2,1-4H3,(H2,10,11,12,15).
What are the key properties of N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 212.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 154847590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).