3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one

C8H12N4O — CID 104679282

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
SMILESCn1ncnc1CC1CCNC1=O
InChIInChI=1S/C8H12N4O/c1-12-7(10-5-11-12)4-6-2-3-9-8(6)13/h5-6H,2-4H2,1H3,(H,9,13)
InChIKeySXOOTTBXRUQNDX-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.51
Rot. Bonds2

About 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one

3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one (PubChem CID 104679282) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
PubChem CID104679282
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
SMILESCn1ncnc1CC1CCNC1=O
InChIInChI=1S/C8H12N4O/c1-12-7(10-5-11-12)4-6-2-3-9-8(6)13/h5-6H,2-4H2,1H3,(H,9,13)
InChIKeySXOOTTBXRUQNDX-UHFFFAOYSA-N
XLogP-0.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one (CID 104679282) is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one is Cn1ncnc1CC1CCNC1=O.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is SXOOTTBXRUQNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-12-7(10-5-11-12)4-6-2-3-9-8(6)13/h5-6H,2-4H2,1H3,(H,9,13).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one has a molecular weight of 180.21 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 104679282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).