3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole

C23H21ClFN3S — CID 22065159

IUPAC3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole
SMILESCc1c(-c2ccc(C(C)C)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)17-12-29-21(14(17)3)23-26-22(27-28(23)4)20-18(24)6-5-7-19(20)25/h5-13H,1-4H3
InChIKeySVZBGCAGKZCPEG-UHFFFAOYSA-N
MW425.96 g/mol
LogP7.10
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole (PubChem CID 22065159) has the molecular formula C23H21ClFN3S and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole
PubChem CID22065159
Molecular FormulaC23H21ClFN3S
Molecular Weight425.96 g/mol
Exact Mass425.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole
SMILESCc1c(-c2ccc(C(C)C)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)17-12-29-21(14(17)3)23-26-22(27-28(23)4)20-18(24)6-5-7-19(20)25/h5-13H,1-4H3
InChIKeySVZBGCAGKZCPEG-UHFFFAOYSA-N
XLogP7.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 57.10
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)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole (CID 22065159) is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole is Cc1c(-c2ccc(C(C)C)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole?
The InChIKey is SVZBGCAGKZCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)17-12-29-21(14(17)3)23-26-22(27-28(23)4)20-18(24)6-5-7-19(20)25/h5-13H,1-4H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole has a molecular weight of 425.96 g/mol, XLogP of 7.10, 4 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)-1-methyl-5-[3-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]-1,2,4-triazole is sourced from PubChem (CID 22065159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).