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

C10H9N5O — CID 81487919

IUPAC4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CN)n[nH]c2=O)cc1
InChIInChI=1S/C10H9N5O/c11-5-7-1-3-8(4-2-7)15-9(6-12)13-14-10(15)16/h1-4H,6,12H2,(H,14,16)
InChIKeyQZTTVNVHJYLLRB-UHFFFAOYSA-N
MW215.22 g/mol
LogP-0.11
Rot. Bonds2

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

4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 81487919) has the molecular formula C10H9N5O and a molecular weight of 215.22 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
PubChem CID81487919
Molecular FormulaC10H9N5O
Molecular Weight215.22 g/mol
Exact Mass215.08
IUPAC Name4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CN)n[nH]c2=O)cc1
InChIInChI=1S/C10H9N5O/c11-5-7-1-3-8(4-2-7)15-9(6-12)13-14-10(15)16/h1-4H,6,12H2,(H,14,16)
InChIKeyQZTTVNVHJYLLRB-UHFFFAOYSA-N
XLogP-0.11
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (CID 81487919) is 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is N#Cc1ccc(-n2c(CN)n[nH]c2=O)cc1.
What is the InChIKey of 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is QZTTVNVHJYLLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O/c11-5-7-1-3-8(4-2-7)15-9(6-12)13-14-10(15)16/h1-4H,6,12H2,(H,14,16).
What are the key properties of 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 215.22 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 81487919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).