3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C9H14F3N3 — CID 176560691

IUPAC3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)(CC)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3/c1-4-8(3,5-2)6-13-7(15-14-6)9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyPZMKGGWEQHNWPA-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.90
Rot. Bonds3

About 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 176560691) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID176560691
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)(CC)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3/c1-4-8(3,5-2)6-13-7(15-14-6)9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyPZMKGGWEQHNWPA-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 176560691) is 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CCC(C)(CC)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is PZMKGGWEQHNWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-4-8(3,5-2)6-13-7(15-14-6)9(10,11)12/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 176560691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).