1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one

C11H18N4O — CID 107062450

IUPAC1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
SMILESCn1cc(CC(=O)CCC2CCNC2)nn1
InChIInChI=1S/C11H18N4O/c1-15-8-10(13-14-15)6-11(16)3-2-9-4-5-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyYYNWHFHRSCHULX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.32
Rot. Bonds5

About 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one

1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 107062450) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
PubChem CID107062450
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
SMILESCn1cc(CC(=O)CCC2CCNC2)nn1
InChIInChI=1S/C11H18N4O/c1-15-8-10(13-14-15)6-11(16)3-2-9-4-5-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyYYNWHFHRSCHULX-UHFFFAOYSA-N
XLogP0.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 107061927
4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107063124
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(2-methyltetrazol-5-yl)-4-piperidin-4-ylbutan-2-one
CID 107061940
1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606064
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062173
3-[(3R)-pyrrolidin-3-yl]propanamide
CID 174976551
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
CID 116563440
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one (CID 107062450) is 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one is Cn1cc(CC(=O)CCC2CCNC2)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is YYNWHFHRSCHULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-15-8-10(13-14-15)6-11(16)3-2-9-4-5-12-7-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 107062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).