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

C14H13N5OS — CID 86916256

IUPAC3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(CSc3nncn3C3CC3)no2)cc1
InChIInChI=1S/C14H13N5OS/c1-2-4-10(5-3-1)13-16-12(18-20-13)8-21-14-17-15-9-19(14)11-6-7-11/h1-5,9,11H,6-8H2
InChIKeyJTSSITKQLIRFHM-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.96
Rot. Bonds5

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

3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 86916256) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID86916256
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(CSc3nncn3C3CC3)no2)cc1
InChIInChI=1S/C14H13N5OS/c1-2-4-10(5-3-1)13-16-12(18-20-13)8-21-14-17-15-9-19(14)11-6-7-11/h1-5,9,11H,6-8H2
InChIKeyJTSSITKQLIRFHM-UHFFFAOYSA-N
XLogP2.96
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 166296596
5-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46604428
4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole
CID 84593542
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 47154148
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
5-(4-fluorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 37283449
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (CID 86916256) is 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is c1ccc(-c2nc(CSc3nncn3C3CC3)no2)cc1.
What is the InChIKey of 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is JTSSITKQLIRFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-2-4-10(5-3-1)13-16-12(18-20-13)8-21-14-17-15-9-19(14)11-6-7-11/h1-5,9,11H,6-8H2.
What are the key properties of 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 299.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 86916256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).