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

C17H21N5OS — CID 86919708

IUPAC5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2nnc(C)n2Cc2ccccc2)n1
InChIInChI=1S/C17H21N5OS/c1-3-4-10-15-18-16(23-21-15)12-24-17-20-19-13(2)22(17)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyAMCZUXMVKOPJNM-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.65
Rot. Bonds8

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

5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole (PubChem CID 86919708) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
PubChem CID86919708
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2nnc(C)n2Cc2ccccc2)n1
InChIInChI=1S/C17H21N5OS/c1-3-4-10-15-18-16(23-21-15)12-24-17-20-19-13(2)22(17)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyAMCZUXMVKOPJNM-UHFFFAOYSA-N
XLogP3.65
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
CID 55996746
5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 78846456
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 24651629
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55540155
3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78846380

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole (CID 86919708) is 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole is CCCCc1noc(CSc2nnc(C)n2Cc2ccccc2)n1.
What is the InChIKey of 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole?
The InChIKey is AMCZUXMVKOPJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-3-4-10-15-18-16(23-21-15)12-24-17-20-19-13(2)22(17)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole?
5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole has a molecular weight of 343.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 86919708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).