2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one

C8H14N4O — CID 136966011

IUPAC2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C2CCCN2)[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-2-12-8(13)10-7(11-12)6-4-3-5-9-6/h6,9H,2-5H2,1H3,(H,10,11,13)
InChIKeyIHSPKMQYALICMA-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.02
Rot. Bonds2

About 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one

2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 136966011) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one
PubChem CID136966011
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C2CCCN2)[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-2-12-8(13)10-7(11-12)6-4-3-5-9-6/h6,9H,2-5H2,1H3,(H,10,11,13)
InChIKeyIHSPKMQYALICMA-UHFFFAOYSA-N
XLogP0.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313343
2-cyclopentyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135698166
3-(1-Tert-butylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136007959
3-(Pyrrolidin-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 136020780
Ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 142818980
2-(Pyrrolidin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936135
4-propyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480281
4-propan-2-yl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480282
4-cyclopropyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480646
4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81481762
4-ethyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81481892
4-Methyl-2-(pyrrolidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 81947770

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one (CID 136966011) is 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one is CCn1nc(C2CCCN2)[nH]c1=O.
What is the InChIKey of 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is IHSPKMQYALICMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-2-12-8(13)10-7(11-12)6-4-3-5-9-6/h6,9H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one?
2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 182.23 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-pyrrolidin-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).