2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one

C11H18N4O — CID 136999577

IUPAC2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCNC2)nn1C1CCC1
InChIInChI=1S/C11H18N4O/c16-11-13-10(6-8-4-5-12-7-8)14-15(11)9-2-1-3-9/h8-9,12H,1-7H2,(H,13,14,16)
InChIKeyIYDIENUJNWMNCK-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.45
Rot. Bonds3

About 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one

2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999577) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one
PubChem CID136999577
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCNC2)nn1C1CCC1
InChIInChI=1S/C11H18N4O/c16-11-13-10(6-8-4-5-12-7-8)14-15(11)9-2-1-3-9/h8-9,12H,1-7H2,(H,13,14,16)
InChIKeyIYDIENUJNWMNCK-UHFFFAOYSA-N
XLogP0.45
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-(piperidin-3-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136999580
2-cyclobutyl-5-(pyrrolidin-2-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136999578
2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
2-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966019
5-cyclopropyl-2-piperidin-4-yl-4H-1,2,4-triazol-3-one;hydrochloride
CID 139026889
2-cyclopentyl-5-piperidin-2-yl-4H-1,2,4-triazol-3-one
CID 137015090
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669
3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
CID 84694246
4-(pyrrolidin-3-ylmethyl)benzaldehyde
CID 105443694
4-methyl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-5-one
CID 115016435
5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one
CID 115077243
1-methyl-3-(pyrrolidin-3-ylmethyl)pyrazole-5-carboxylic acid
CID 115092355

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one (CID 136999577) is 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CC2CCNC2)nn1C1CCC1.
What is the InChIKey of 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is IYDIENUJNWMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c16-11-13-10(6-8-4-5-12-7-8)14-15(11)9-2-1-3-9/h8-9,12H,1-7H2,(H,13,14,16).
What are the key properties of 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one?
2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).