1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile

C10H8FN5 — CID 103590875

IUPAC1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(-n2cnc(C#N)n2)c(N)cc1F
InChIInChI=1S/C10H8FN5/c1-6-2-9(8(13)3-7(6)11)16-5-14-10(4-12)15-16/h2-3,5H,13H2,1H3
InChIKeyZLKFFXALQZIWDI-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.17
Rot. Bonds1

About 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile

1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 103590875) has the molecular formula C10H8FN5 and a molecular weight of 217.21 g/mol. Its IUPAC name is 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID103590875
Molecular FormulaC10H8FN5
Molecular Weight217.21 g/mol
Exact Mass217.08
IUPAC Name1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(-n2cnc(C#N)n2)c(N)cc1F
InChIInChI=1S/C10H8FN5/c1-6-2-9(8(13)3-7(6)11)16-5-14-10(4-12)15-16/h2-3,5H,13H2,1H3
InChIKeyZLKFFXALQZIWDI-UHFFFAOYSA-N
XLogP1.17
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63593181
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63370379
1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 55155438
5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline
CID 103590887
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63078232
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
CID 82999641
1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile (CID 103590875) is 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile is Cc1cc(-n2cnc(C#N)n2)c(N)cc1F.
What is the InChIKey of 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is ZLKFFXALQZIWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5/c1-6-2-9(8(13)3-7(6)11)16-5-14-10(4-12)15-16/h2-3,5H,13H2,1H3.
What are the key properties of 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile?
1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 217.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 103590875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).