5-fluoro-1-(isocyanomethyl)benzotriazole

C8H5FN4 — CID 140845936

IUPAC5-fluoro-1-(isocyanomethyl)benzotriazole
SMILES[C-]#[N+]Cn1nnc2cc(F)ccc21
InChIInChI=1S/C8H5FN4/c1-10-5-13-8-3-2-6(9)4-7(8)11-12-13/h2-4H,5H2
InChIKeyWSZGUNIDDJWEKY-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.45
Rot. Bonds1

About 5-fluoro-1-(isocyanomethyl)benzotriazole

5-fluoro-1-(isocyanomethyl)benzotriazole (PubChem CID 140845936) has the molecular formula C8H5FN4 and a molecular weight of 176.15 g/mol. Its IUPAC name is 5-fluoro-1-(isocyanomethyl)benzotriazole.

Molecular Properties

Compound Name5-fluoro-1-(isocyanomethyl)benzotriazole
PubChem CID140845936
Molecular FormulaC8H5FN4
Molecular Weight176.15 g/mol
Exact Mass176.05
IUPAC Name5-fluoro-1-(isocyanomethyl)benzotriazole
SMILES[C-]#[N+]Cn1nnc2cc(F)ccc21
InChIInChI=1S/C8H5FN4/c1-10-5-13-8-3-2-6(9)4-7(8)11-12-13/h2-4H,5H2
InChIKeyWSZGUNIDDJWEKY-UHFFFAOYSA-N
XLogP1.45
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(isocyanomethyl)benzotriazol-5-amine
CID 140845946
1-tert-butyl-5-fluorobenzotriazole
CID 90305925
1-(3-chloropropyl)-6-fluorobenzotriazole
CID 118386847
5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
1-benzyl-5-isocyanobenzotriazole
CID 140845977
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
5-bromo-1-(2-chloroethyl)benzotriazole
CID 3805384
1-(chloromethyl)benzotriazol-5-amine
CID 134294828
N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 53111432
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598
1-(2-hydroxyethyl)benzotriazol-5-ol
CID 83524240

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(isocyanomethyl)benzotriazole?
The IUPAC name of 5-fluoro-1-(isocyanomethyl)benzotriazole (CID 140845936) is 5-fluoro-1-(isocyanomethyl)benzotriazole.
What is the SMILES notation for 5-fluoro-1-(isocyanomethyl)benzotriazole?
The canonical SMILES for 5-fluoro-1-(isocyanomethyl)benzotriazole is [C-]#[N+]Cn1nnc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(isocyanomethyl)benzotriazole?
The InChIKey is WSZGUNIDDJWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN4/c1-10-5-13-8-3-2-6(9)4-7(8)11-12-13/h2-4H,5H2.
What are the key properties of 5-fluoro-1-(isocyanomethyl)benzotriazole?
5-fluoro-1-(isocyanomethyl)benzotriazole has a molecular weight of 176.15 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(isocyanomethyl)benzotriazole is sourced from PubChem (CID 140845936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).