1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole

C14H14Cl2F3N3 — CID 11494077

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole
SMILESCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C14H14Cl2F3N3/c1-2-3-4-5-10-8-22(21-20-10)13-11(15)6-9(7-12(13)16)14(17,18)19/h6-8H,2-5H2,1H3
InChIKeyZFBFICSZKAYMMA-UHFFFAOYSA-N
MW352.19 g/mol
LogP5.33
Rot. Bonds5

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole (PubChem CID 11494077) has the molecular formula C14H14Cl2F3N3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole
PubChem CID11494077
Molecular FormulaC14H14Cl2F3N3
Molecular Weight352.19 g/mol
Exact Mass351.05
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole
SMILESCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C14H14Cl2F3N3/c1-2-3-4-5-10-8-22(21-20-10)13-11(15)6-9(7-12(13)16)14(17,18)19/h6-8H,2-5H2,1H3
InChIKeyZFBFICSZKAYMMA-UHFFFAOYSA-N
XLogP5.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.19
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole (CID 11494077) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole is CCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole?
The InChIKey is ZFBFICSZKAYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3/c1-2-3-4-5-10-8-22(21-20-10)13-11(15)6-9(7-12(13)16)14(17,18)19/h6-8H,2-5H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole has a molecular weight of 352.19 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pentyltriazole is sourced from PubChem (CID 11494077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).