3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole

C10H18FN3 — CID 177209393

IUPAC3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole
SMILESCCCC(F)(CCC)c1nncn1C
InChIInChI=1S/C10H18FN3/c1-4-6-10(11,7-5-2)9-13-12-8-14(9)3/h8H,4-7H2,1-3H3
InChIKeyYAVMYDKAJUVCSO-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.58
Rot. Bonds5

About 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole

3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole (PubChem CID 177209393) has the molecular formula C10H18FN3 and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole
PubChem CID177209393
Molecular FormulaC10H18FN3
Molecular Weight199.27 g/mol
Exact Mass199.15
IUPAC Name3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole
SMILESCCCC(F)(CCC)c1nncn1C
InChIInChI=1S/C10H18FN3/c1-4-6-10(11,7-5-2)9-13-12-8-14(9)3/h8H,4-7H2,1-3H3
InChIKeyYAVMYDKAJUVCSO-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole (CID 177209393) is 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole is CCCC(F)(CCC)c1nncn1C.
What is the InChIKey of 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole?
The InChIKey is YAVMYDKAJUVCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3/c1-4-6-10(11,7-5-2)9-13-12-8-14(9)3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole?
3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole has a molecular weight of 199.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroheptan-4-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 177209393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).