4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine

C19H14ClFN4S — CID 66855562

IUPAC4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine
SMILESCc1cc(-c2ccncc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C19H14ClFN4S/c1-11-10-15(12-6-8-22-9-7-12)26-17(11)19-23-18(24-25(19)2)16-13(20)4-3-5-14(16)21/h3-10H,1-2H3
InChIKeyBOFFZGGIYDNCFH-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.37
Rot. Bonds3

About 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine

4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine (PubChem CID 66855562) has the molecular formula C19H14ClFN4S and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine
PubChem CID66855562
Molecular FormulaC19H14ClFN4S
Molecular Weight384.87 g/mol
Exact Mass384.06
IUPAC Name4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine
SMILESCc1cc(-c2ccncc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C19H14ClFN4S/c1-11-10-15(12-6-8-22-9-7-12)26-17(11)19-23-18(24-25(19)2)16-13(20)4-3-5-14(16)21/h3-10H,1-2H3
InChIKeyBOFFZGGIYDNCFH-UHFFFAOYSA-N
XLogP5.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine?
The IUPAC name of 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine (CID 66855562) is 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine.
What is the SMILES notation for 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine?
The canonical SMILES for 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine is Cc1cc(-c2ccncc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine?
The InChIKey is BOFFZGGIYDNCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S/c1-11-10-15(12-6-8-22-9-7-12)26-17(11)19-23-18(24-25(19)2)16-13(20)4-3-5-14(16)21/h3-10H,1-2H3.
What are the key properties of 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine?
4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine has a molecular weight of 384.87 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 66855562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).