3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile

C9H15FN4 — CID 87804422

IUPAC3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCCCCN1N=CN(C#N)C1F
InChIInChI=1S/C9H15FN4/c1-2-3-4-5-6-14-9(10)13(7-11)8-12-14/h8-9H,2-6H2,1H3
InChIKeyOXVZAOKSHDJDJO-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.86
Rot. Bonds5

About 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile

3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804422) has the molecular formula C9H15FN4 and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804422
Molecular FormulaC9H15FN4
Molecular Weight198.24 g/mol
Exact Mass198.13
IUPAC Name3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCCCCN1N=CN(C#N)C1F
InChIInChI=1S/C9H15FN4/c1-2-3-4-5-6-14-9(10)13(7-11)8-12-14/h8-9H,2-6H2,1H3
InChIKeyOXVZAOKSHDJDJO-UHFFFAOYSA-N
XLogP1.86
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile (CID 87804422) is 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile is CCCCCCN1N=CN(C#N)C1F.
What is the InChIKey of 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is OXVZAOKSHDJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4/c1-2-3-4-5-6-14-9(10)13(7-11)8-12-14/h8-9H,2-6H2,1H3.
What are the key properties of 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile?
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile has a molecular weight of 198.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).