3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

C14H15N5O — CID 81479903

IUPAC3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(C3(N)CCCC3)n[nH]c2=O)c1
InChIInChI=1S/C14H15N5O/c15-9-10-4-3-5-11(8-10)19-12(17-18-13(19)20)14(16)6-1-2-7-14/h3-5,8H,1-2,6-7,16H2,(H,18,20)
InChIKeyIPUXCUFSBJTJRO-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.16
Rot. Bonds2

About 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 81479903) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
PubChem CID81479903
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(C3(N)CCCC3)n[nH]c2=O)c1
InChIInChI=1S/C14H15N5O/c15-9-10-4-3-5-11(8-10)19-12(17-18-13(19)20)14(16)6-1-2-7-14/h3-5,8H,1-2,6-7,16H2,(H,18,20)
InChIKeyIPUXCUFSBJTJRO-UHFFFAOYSA-N
XLogP1.16
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (CID 81479903) is 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is N#Cc1cccc(-n2c(C3(N)CCCC3)n[nH]c2=O)c1.
What is the InChIKey of 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is IPUXCUFSBJTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c15-9-10-4-3-5-11(8-10)19-12(17-18-13(19)20)14(16)6-1-2-7-14/h3-5,8H,1-2,6-7,16H2,(H,18,20).
What are the key properties of 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 269.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 81479903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).