3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole

C7H14FN3 — CID 69383308

IUPAC3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole
SMILESCC(C)CN1C=NN(C)C1F
InChIInChI=1S/C7H14FN3/c1-6(2)4-11-5-9-10(3)7(11)8/h5-7H,4H2,1-3H3
InChIKeyWLYVPDMGOZZGCB-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.09
Rot. Bonds2

About 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole

3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole (PubChem CID 69383308) has the molecular formula C7H14FN3 and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole
PubChem CID69383308
Molecular FormulaC7H14FN3
Molecular Weight159.21 g/mol
Exact Mass159.12
IUPAC Name3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole
SMILESCC(C)CN1C=NN(C)C1F
InChIInChI=1S/C7H14FN3/c1-6(2)4-11-5-9-10(3)7(11)8/h5-7H,4H2,1-3H3
InChIKeyWLYVPDMGOZZGCB-UHFFFAOYSA-N
XLogP1.09
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole?
The IUPAC name of 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole (CID 69383308) is 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole is CC(C)CN1C=NN(C)C1F.
What is the InChIKey of 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole?
The InChIKey is WLYVPDMGOZZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3/c1-6(2)4-11-5-9-10(3)7(11)8/h5-7H,4H2,1-3H3.
What are the key properties of 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole?
3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole has a molecular weight of 159.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-(2-methylpropyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).