5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile

C10H8FN5 — CID 54300581

IUPAC5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1N
InChIInChI=1S/C10H8FN5/c11-8-3-1-2-7(4-8)6-16-10(13)9(5-12)14-15-16/h1-4H,6,13H2
InChIKeySDWURUZVJFDGCH-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.92
Rot. Bonds2

About 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile

5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 54300581) has the molecular formula C10H8FN5 and a molecular weight of 217.21 g/mol. Its IUPAC name is 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID54300581
Molecular FormulaC10H8FN5
Molecular Weight217.21 g/mol
Exact Mass217.08
IUPAC Name5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1N
InChIInChI=1S/C10H8FN5/c11-8-3-1-2-7(4-8)6-16-10(13)9(5-12)14-15-16/h1-4H,6,13H2
InChIKeySDWURUZVJFDGCH-UHFFFAOYSA-N
XLogP0.92
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759
1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine
CID 82211853
5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764851
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
CID 7386162
3-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-amine
CID 82211859
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (CID 54300581) is 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2cccc(F)c2)c1N.
What is the InChIKey of 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is SDWURUZVJFDGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5/c11-8-3-1-2-7(4-8)6-16-10(13)9(5-12)14-15-16/h1-4H,6,13H2.
What are the key properties of 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 217.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 54300581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).