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

C12H10Cl2F3N3 — CID 11508088

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole
SMILESCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C12H10Cl2F3N3/c1-2-3-8-6-20(19-18-8)11-9(13)4-7(5-10(11)14)12(15,16)17/h4-6H,2-3H2,1H3
InChIKeySWLVOEWTHNCIDF-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.55
Rot. Bonds3

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole (PubChem CID 11508088) has the molecular formula C12H10Cl2F3N3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole
PubChem CID11508088
Molecular FormulaC12H10Cl2F3N3
Molecular Weight324.13 g/mol
Exact Mass323.02
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole
SMILESCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C12H10Cl2F3N3/c1-2-3-8-6-20(19-18-8)11-9(13)4-7(5-10(11)14)12(15,16)17/h4-6H,2-3H2,1H3
InChIKeySWLVOEWTHNCIDF-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole (CID 11508088) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole is CCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole?
The InChIKey is SWLVOEWTHNCIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3N3/c1-2-3-8-6-20(19-18-8)11-9(13)4-7(5-10(11)14)12(15,16)17/h4-6H,2-3H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-propyltriazole has a molecular weight of 324.13 g/mol, XLogP of 4.55, 3 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-propyltriazole is sourced from PubChem (CID 11508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).