3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile

C10H9FN6 — CID 121320303

IUPAC3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2n[nH]c(N)n2)c1
InChIInChI=1S/C10H9FN6/c11-8-2-1-6(4-12)3-7(8)5-14-10-15-9(13)16-17-10/h1-3H,5H2,(H4,13,14,15,16,17)
InChIKeyUWPKMMJAPDSGDK-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.01
Rot. Bonds3

About 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile

3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 121320303) has the molecular formula C10H9FN6 and a molecular weight of 232.22 g/mol. Its IUPAC name is 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile
PubChem CID121320303
Molecular FormulaC10H9FN6
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Name3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2n[nH]c(N)n2)c1
InChIInChI=1S/C10H9FN6/c11-8-2-1-6(4-12)3-7(8)5-14-10-15-9(13)16-17-10/h1-3H,5H2,(H4,13,14,15,16,17)
InChIKeyUWPKMMJAPDSGDK-UHFFFAOYSA-N
XLogP1.01
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[(naphthalen-2-ylamino)methyl]benzonitrile
CID 43420104
4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
CID 133368259
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile (CID 121320303) is 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNc2n[nH]c(N)n2)c1.
What is the InChIKey of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is UWPKMMJAPDSGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN6/c11-8-2-1-6(4-12)3-7(8)5-14-10-15-9(13)16-17-10/h1-3H,5H2,(H4,13,14,15,16,17).
What are the key properties of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile?
3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 232.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 121320303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).