3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

C17H23N3O2S2 — CID 4963286

IUPAC3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C17H23N3O2S2/c1-17(2,3)14(21)11-24-16-19-18-15(13-7-5-9-23-13)20(16)10-12-6-4-8-22-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3
InChIKeyRLEJUBDSAQVJQJ-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.89
Rot. Bonds6

About 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 4963286) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID4963286
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C17H23N3O2S2/c1-17(2,3)14(21)11-24-16-19-18-15(13-7-5-9-23-13)20(16)10-12-6-4-8-22-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3
InChIKeyRLEJUBDSAQVJQJ-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 4963286) is 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is CC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1.
What is the InChIKey of 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is RLEJUBDSAQVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-17(2,3)14(21)11-24-16-19-18-15(13-7-5-9-23-13)20(16)10-12-6-4-8-22-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 365.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 4963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).