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

C16H24N6OS — CID 46574985

IUPAC3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2nnc(N3CCCC3)n2C2CC2)n1
InChIInChI=1S/C16H24N6OS/c1-16(2,3)13-17-12(23-20-13)10-24-15-19-18-14(21-8-4-5-9-21)22(15)11-6-7-11/h11H,4-10H2,1-3H3
InChIKeyIVSBONFDVZPTCF-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.19
Rot. Bonds5

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

3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46574985) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID46574985
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2nnc(N3CCCC3)n2C2CC2)n1
InChIInChI=1S/C16H24N6OS/c1-16(2,3)13-17-12(23-20-13)10-24-15-19-18-14(21-8-4-5-9-21)22(15)11-6-7-11/h11H,4-10H2,1-3H3
InChIKeyIVSBONFDVZPTCF-UHFFFAOYSA-N
XLogP3.19
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 46574985) is 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1noc(CSc2nnc(N3CCCC3)n2C2CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is IVSBONFDVZPTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-16(2,3)13-17-12(23-20-13)10-24-15-19-18-14(21-8-4-5-9-21)22(15)11-6-7-11/h11H,4-10H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 348.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46574985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).