2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole

C7H11Cl3FN3 — CID 87804789

IUPAC2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(F)C1C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3FN3/c1-2-3-4-14-6(7(8,9)10)13(11)5-12-14/h5-6H,2-4H2,1H3
InChIKeyFCMFLDZQZJHYBI-UHFFFAOYSA-N
MW262.54 g/mol
LogP2.93
Rot. Bonds3

About 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole

2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 87804789) has the molecular formula C7H11Cl3FN3 and a molecular weight of 262.54 g/mol. Its IUPAC name is 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID87804789
Molecular FormulaC7H11Cl3FN3
Molecular Weight262.54 g/mol
Exact Mass261.00
IUPAC Name2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(F)C1C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3FN3/c1-2-3-4-14-6(7(8,9)10)13(11)5-12-14/h5-6H,2-4H2,1H3
InChIKeyFCMFLDZQZJHYBI-UHFFFAOYSA-N
XLogP2.93
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole (CID 87804789) is 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole is CCCCN1N=CN(F)C1C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is FCMFLDZQZJHYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3FN3/c1-2-3-4-14-6(7(8,9)10)13(11)5-12-14/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole?
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 262.54 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).