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

C12H19N5OS — CID 24651637

IUPAC3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2n[nH]c(C(C)C)n2)n1
InChIInChI=1S/C12H19N5OS/c1-4-5-6-9-13-10(18-17-9)7-19-12-14-11(8(2)3)15-16-12/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyAEDRLGPWIQDAGN-UHFFFAOYSA-N
MW281.39 g/mol
LogP2.95
Rot. Bonds7

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

3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24651637) has the molecular formula C12H19N5OS and a molecular weight of 281.39 g/mol. Its IUPAC name is 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24651637
Molecular FormulaC12H19N5OS
Molecular Weight281.39 g/mol
Exact Mass281.13
IUPAC Name3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2n[nH]c(C(C)C)n2)n1
InChIInChI=1S/C12H19N5OS/c1-4-5-6-9-13-10(18-17-9)7-19-12-14-11(8(2)3)15-16-12/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyAEDRLGPWIQDAGN-UHFFFAOYSA-N
XLogP2.95
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 24651637) is 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1noc(CSc2n[nH]c(C(C)C)n2)n1.
What is the InChIKey of 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is AEDRLGPWIQDAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-5-6-9-13-10(18-17-9)7-19-12-14-11(8(2)3)15-16-12/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 281.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24651637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).