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

C22H21N5OS — CID 46531202

IUPAC3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)no2)cc1
InChIInChI=1S/C22H21N5OS/c1-15-7-9-18(10-8-15)21-23-19(26-28-21)14-29-22-25-24-20(17-11-12-17)27(22)13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyKFVKTWLTXKKSGU-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.85
Rot. Bonds7

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

3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 46531202) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID46531202
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)no2)cc1
InChIInChI=1S/C22H21N5OS/c1-15-7-9-18(10-8-15)21-23-19(26-28-21)14-29-22-25-24-20(17-11-12-17)27(22)13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyKFVKTWLTXKKSGU-UHFFFAOYSA-N
XLogP4.85
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 17445186
3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 30753459
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
2-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 30056358
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38855045
N-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31209607

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 46531202) is 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)no2)cc1.
What is the InChIKey of 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KFVKTWLTXKKSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-7-9-18(10-8-15)21-23-19(26-28-21)14-29-22-25-24-20(17-11-12-17)27(22)13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3.
What are the key properties of 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 403.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46531202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).