4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole

C9H18FN3 — CID 69384597

IUPAC4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C9H18FN3/c1-5-6-13-8(10)12(7-11-13)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyOTHJLIPKFYUQRJ-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.01
Rot. Bonds2

About 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole

4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole (PubChem CID 69384597) has the molecular formula C9H18FN3 and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole
PubChem CID69384597
Molecular FormulaC9H18FN3
Molecular Weight187.26 g/mol
Exact Mass187.15
IUPAC Name4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C9H18FN3/c1-5-6-13-8(10)12(7-11-13)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyOTHJLIPKFYUQRJ-UHFFFAOYSA-N
XLogP2.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381670
2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69382281
4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole
CID 69382359
3-tert-butyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69382470
4-propan-2-yl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69382586
4-(2,2-dimethylpropyl)-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69382809
3-tert-butyl-2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383121
3-fluoro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383138
4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
CID 69383164
2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole
CID 69383199
3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69383308
3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383469

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole (CID 69384597) is 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C(C)(C)C)C1F.
What is the InChIKey of 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole?
The InChIKey is OTHJLIPKFYUQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN3/c1-5-6-13-8(10)12(7-11-13)9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole?
4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole has a molecular weight of 187.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69384597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).