2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole

C22H19ClN4S — CID 44576805

IUPAC2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole
SMILESCn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4S/c1-27-19(15-3-5-16(6-4-15)20-24-13-14-28-20)25-26-21(27)22(11-2-12-22)17-7-9-18(23)10-8-17/h3-10,13-14H,2,11-12H2,1H3
InChIKeyUVSPAWUXRFWMOR-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.73
Rot. Bonds4

About 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole

2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole (PubChem CID 44576805) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole
PubChem CID44576805
Molecular FormulaC22H19ClN4S
Molecular Weight406.94 g/mol
Exact Mass406.10
IUPAC Name2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole
SMILESCn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4S/c1-27-19(15-3-5-16(6-4-15)20-24-13-14-28-20)25-26-21(27)22(11-2-12-22)17-7-9-18(23)10-8-17/h3-10,13-14H,2,11-12H2,1H3
InChIKeyUVSPAWUXRFWMOR-UHFFFAOYSA-N
XLogP5.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole (CID 44576805) is 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole is Cn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole?
The InChIKey is UVSPAWUXRFWMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c1-27-19(15-3-5-16(6-4-15)20-24-13-14-28-20)25-26-21(27)22(11-2-12-22)17-7-9-18(23)10-8-17/h3-10,13-14H,2,11-12H2,1H3.
What are the key properties of 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole?
2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole has a molecular weight of 406.94 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 44576805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).