1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

C8H12N4O — CID 54080620

IUPAC1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
SMILESCC(c1ncn[nH]1)N1CCCC1=O
InChIInChI=1S/C8H12N4O/c1-6(8-9-5-10-11-8)12-4-2-3-7(12)13/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyMMVOFLXRGWYRJN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.49
Rot. Bonds2

About 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one (PubChem CID 54080620) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
PubChem CID54080620
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
SMILESCC(c1ncn[nH]1)N1CCCC1=O
InChIInChI=1S/C8H12N4O/c1-6(8-9-5-10-11-8)12-4-2-3-7(12)13/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyMMVOFLXRGWYRJN-UHFFFAOYSA-N
XLogP0.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isobutyl-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 50948113
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
3-(5-Amino-1H-1,2,4-triazol-3-yl)-N-isopropylpropanamide
CID 91704688
3-(5-Amino-1H-1,2,4-triazol-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
CID 91704689
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 91762528
N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide
CID 99951540
(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
CID 164638207
3,3,3-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510849
N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64511280
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64516900
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 65711977
N-({(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide
CID 70764137

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one (CID 54080620) is 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one is CC(c1ncn[nH]1)N1CCCC1=O.
What is the InChIKey of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The InChIKey is MMVOFLXRGWYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6(8-9-5-10-11-8)12-4-2-3-7(12)13/h5-6H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 54080620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).