tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane

C11H23N3OS — CID 143698092

IUPACtert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane
SMILESCCn1cnc(COS(C)(C)C(C)(C)C)n1
InChIInChI=1S/C11H23N3OS/c1-7-14-9-12-10(13-14)8-15-16(5,6)11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOPUJOTBWYNSKQP-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane

tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane (PubChem CID 143698092) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane
PubChem CID143698092
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Nametert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane
SMILESCCn1cnc(COS(C)(C)C(C)(C)C)n1
InChIInChI=1S/C11H23N3OS/c1-7-14-9-12-10(13-14)8-15-16(5,6)11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOPUJOTBWYNSKQP-UHFFFAOYSA-N
XLogP2.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane?
The IUPAC name of tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane (CID 143698092) is tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane.
What is the SMILES notation for tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane?
The canonical SMILES for tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane is CCn1cnc(COS(C)(C)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane?
The InChIKey is OPUJOTBWYNSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-7-14-9-12-10(13-14)8-15-16(5,6)11(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane?
tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane has a molecular weight of 245.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1-ethyl-1,2,4-triazol-3-yl)methoxy]-dimethyl-λ4-sulfane is sourced from PubChem (CID 143698092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).