1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole

C16H12Cl4FN3S — CID 18470038

IUPAC1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole
SMILESCCCCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl4FN3S/c1-2-3-7-24-16(13-11(18)12(19)14(20)25-13)22-15(23-24)10-8(17)5-4-6-9(10)21/h4-6H,2-3,7H2,1H3
InChIKeyQCEBMSJGZSJKEG-UHFFFAOYSA-N
MW439.17 g/mol
LogP7.23
Rot. Bonds5

About 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole

1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole (PubChem CID 18470038) has the molecular formula C16H12Cl4FN3S and a molecular weight of 439.17 g/mol. Its IUPAC name is 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole
PubChem CID18470038
Molecular FormulaC16H12Cl4FN3S
Molecular Weight439.17 g/mol
Exact Mass436.95
IUPAC Name1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole
SMILESCCCCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl4FN3S/c1-2-3-7-24-16(13-11(18)12(19)14(20)25-13)22-15(23-24)10-8(17)5-4-6-9(10)21/h4-6H,2-3,7H2,1H3
InChIKeyQCEBMSJGZSJKEG-UHFFFAOYSA-N
XLogP7.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.17
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole (CID 18470038) is 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole is CCCCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole?
The InChIKey is QCEBMSJGZSJKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4FN3S/c1-2-3-7-24-16(13-11(18)12(19)14(20)25-13)22-15(23-24)10-8(17)5-4-6-9(10)21/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole?
1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole has a molecular weight of 439.17 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 18470038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).