3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole

C13H7Cl3FN3S — CID 59876984

IUPAC3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1scc(Cl)c1Cl
InChIInChI=1S/C13H7Cl3FN3S/c1-20-13(11-10(16)7(15)5-21-11)18-12(19-20)9-6(14)3-2-4-8(9)17/h2-5H,1H3
InChIKeyRUTQNWLEFIICEC-UHFFFAOYSA-N
MW362.64 g/mol
LogP5.31
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole (PubChem CID 59876984) has the molecular formula C13H7Cl3FN3S and a molecular weight of 362.64 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
PubChem CID59876984
Molecular FormulaC13H7Cl3FN3S
Molecular Weight362.64 g/mol
Exact Mass360.94
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1scc(Cl)c1Cl
InChIInChI=1S/C13H7Cl3FN3S/c1-20-13(11-10(16)7(15)5-21-11)18-12(19-20)9-6(14)3-2-4-8(9)17/h2-5H,1H3
InChIKeyRUTQNWLEFIICEC-UHFFFAOYSA-N
XLogP5.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole (CID 59876984) is 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1scc(Cl)c1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole?
The InChIKey is RUTQNWLEFIICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FN3S/c1-20-13(11-10(16)7(15)5-21-11)18-12(19-20)9-6(14)3-2-4-8(9)17/h2-5H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole has a molecular weight of 362.64 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 59876984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).