5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C19H11BrCl2FN3S — CID 22065095

IUPAC5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C19H11BrCl2FN3S/c1-26-19(24-18(25-26)16-12(21)3-2-4-14(16)23)17-13(22)9-15(27-17)10-5-7-11(20)8-6-10/h2-9H,1H3
InChIKeyDVOANBDLEYBJRR-UHFFFAOYSA-N
MW483.19 g/mol
LogP7.09
Rot. Bonds3

About 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065095) has the molecular formula C19H11BrCl2FN3S and a molecular weight of 483.19 g/mol. Its IUPAC name is 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065095
Molecular FormulaC19H11BrCl2FN3S
Molecular Weight483.19 g/mol
Exact Mass480.92
IUPAC Name5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C19H11BrCl2FN3S/c1-26-19(24-18(25-26)16-12(21)3-2-4-14(16)23)17-13(22)9-15(27-17)10-5-7-11(20)8-6-10/h2-9H,1H3
InChIKeyDVOANBDLEYBJRR-UHFFFAOYSA-N
XLogP7.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 22065095) is 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is DVOANBDLEYBJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrCl2FN3S/c1-26-19(24-18(25-26)16-12(21)3-2-4-14(16)23)17-13(22)9-15(27-17)10-5-7-11(20)8-6-10/h2-9H,1H3.
What are the key properties of 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 483.19 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).