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

C8H12F3N3 — CID 10013238

IUPAC5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-5-6-12-7(14-13-6)8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyASNWLVYMRWEWRO-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.56
Rot. Bonds4

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

5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 10013238) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID10013238
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-5-6-12-7(14-13-6)8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyASNWLVYMRWEWRO-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 10013238) is 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole is CCCCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ASNWLVYMRWEWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-2-3-4-5-6-12-7(14-13-6)8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 10013238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).