4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile

C18H19N5O — CID 121190003

IUPAC4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C18H19N5O/c19-9-14-3-1-13(2-4-14)5-8-18(24)22-10-16(11-22)23-12-17(20-21-23)15-6-7-15/h1-4,12,15-16H,5-8,10-11H2
InChIKeyATKYNQHVAWJZTL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.04
Rot. Bonds5

About 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 121190003) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID121190003
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C18H19N5O/c19-9-14-3-1-13(2-4-14)5-8-18(24)22-10-16(11-22)23-12-17(20-21-23)15-6-7-15/h1-4,12,15-16H,5-8,10-11H2
InChIKeyATKYNQHVAWJZTL-UHFFFAOYSA-N
XLogP2.04
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-phenylpropan-1-one
CID 121189876
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121190130
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 121189855
2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190121
3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 124760129
4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile
CID 126853334
4-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 86265707
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
2-(benzimidazol-1-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190056
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 124891839
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 31947211

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile (CID 121190003) is 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CC(n3cc(C4CC4)nn3)C2)cc1.
What is the InChIKey of 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is ATKYNQHVAWJZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-9-14-3-1-13(2-4-14)5-8-18(24)22-10-16(11-22)23-12-17(20-21-23)15-6-7-15/h1-4,12,15-16H,5-8,10-11H2.
What are the key properties of 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 121190003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).