1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone

C18H22N4O2 — CID 121190589

IUPAC1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C18H22N4O2/c1-13-2-6-16(7-3-13)24-12-18(23)21-9-8-15(10-21)22-11-17(19-20-22)14-4-5-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3
InChIKeyRTYPTEKHOOXGEE-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.32
Rot. Bonds5

About 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 121190589) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID121190589
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C18H22N4O2/c1-13-2-6-16(7-3-13)24-12-18(23)21-9-8-15(10-21)22-11-17(19-20-22)14-4-5-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3
InChIKeyRTYPTEKHOOXGEE-UHFFFAOYSA-N
XLogP2.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
3-(4-cyclopropyltriazol-1-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 121190717
2-[2-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121190555
1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 99757740
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 124891823
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 124728173
2-(4-methylphenoxy)-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110866981
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 121190589) is 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1.
What is the InChIKey of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is RTYPTEKHOOXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-2-6-16(7-3-13)24-12-18(23)21-9-8-15(10-21)22-11-17(19-20-22)14-4-5-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3.
What are the key properties of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 326.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 121190589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).