4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one

C9H14N4O2 — CID 95129049

IUPAC4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CC(=O)N(C)C2)n[nH]c1=O
InChIInChI=1S/C9H14N4O2/c1-3-13-8(10-11-9(13)15)6-4-7(14)12(2)5-6/h6H,3-5H2,1-2H3,(H,11,15)/t6-/m0/s1
InChIKeyPGERSGOHDVKYSA-LURJTMIESA-N
MW210.24 g/mol
LogP-0.46
Rot. Bonds2

About 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95129049) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95129049
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CC(=O)N(C)C2)n[nH]c1=O
InChIInChI=1S/C9H14N4O2/c1-3-13-8(10-11-9(13)15)6-4-7(14)12(2)5-6/h6H,3-5H2,1-2H3,(H,11,15)/t6-/m0/s1
InChIKeyPGERSGOHDVKYSA-LURJTMIESA-N
XLogP-0.46
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95129049) is 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@H]2CC(=O)N(C)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is PGERSGOHDVKYSA-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O2/c1-3-13-8(10-11-9(13)15)6-4-7(14)12(2)5-6/h6H,3-5H2,1-2H3,(H,11,15)/t6-/m0/s1.
What are the key properties of 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 210.24 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95129049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).