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

C15H15N5OS — CID 18144165

IUPAC5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C15H15N5OS/c1-9-4-2-3-5-11(9)14-16-12(21-20-14)8-22-15-17-13(18-19-15)10-6-7-10/h2-5,10H,6-8H2,1H3,(H,17,18,19)
InChIKeyQVIBXYNCTCFLDO-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.33
Rot. Bonds5

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

5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 18144165) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID18144165
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C15H15N5OS/c1-9-4-2-3-5-11(9)14-16-12(21-20-14)8-22-15-17-13(18-19-15)10-6-7-10/h2-5,10H,6-8H2,1H3,(H,17,18,19)
InChIKeyQVIBXYNCTCFLDO-UHFFFAOYSA-N
XLogP3.33
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 18144165) is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CSc2n[nH]c(C3CC3)n2)n1.
What is the InChIKey of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is QVIBXYNCTCFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-9-4-2-3-5-11(9)14-16-12(21-20-14)8-22-15-17-13(18-19-15)10-6-7-10/h2-5,10H,6-8H2,1H3,(H,17,18,19).
What are the key properties of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 313.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18144165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).