4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole

C22H20N4OS — CID 31716720

IUPAC4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESc1ccc(Cn2c(SCc3coc(-c4ccccc4)n3)nnc2C2CC2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-7-16(8-4-1)13-26-20(17-11-12-17)24-25-22(26)28-15-19-14-27-21(23-19)18-9-5-2-6-10-18/h1-10,14,17H,11-13,15H2
InChIKeyZSPIJKHJVXURAE-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.15
Rot. Bonds7

About 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole

4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole (PubChem CID 31716720) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
PubChem CID31716720
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESc1ccc(Cn2c(SCc3coc(-c4ccccc4)n3)nnc2C2CC2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-7-16(8-4-1)13-26-20(17-11-12-17)24-25-22(26)28-15-19-14-27-21(23-19)18-9-5-2-6-10-18/h1-10,14,17H,11-13,15H2
InChIKeyZSPIJKHJVXURAE-UHFFFAOYSA-N
XLogP5.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33345512
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269766
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
N-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31209607
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 17445186
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
4-[(4-benzyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
CID 154904901
1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540256

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole (CID 31716720) is 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole is c1ccc(Cn2c(SCc3coc(-c4ccccc4)n3)nnc2C2CC2)cc1.
What is the InChIKey of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole?
The InChIKey is ZSPIJKHJVXURAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-3-7-16(8-4-1)13-26-20(17-11-12-17)24-25-22(26)28-15-19-14-27-21(23-19)18-9-5-2-6-10-18/h1-10,14,17H,11-13,15H2.
What are the key properties of 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole?
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole has a molecular weight of 388.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 31716720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).