2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C10H18N4O4S — CID 106728801

IUPAC2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O4S/c1-10(2,3)19(16,17)5-4-18-8(15)6-14-7-12-9(11)13-14/h7H,4-6H2,1-3H3,(H2,11,13)
InChIKeyVFISLKQDBPEZHC-UHFFFAOYSA-N
MW290.35 g/mol
LogP-0.38
Rot. Bonds5

About 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 106728801) has the molecular formula C10H18N4O4S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID106728801
Molecular FormulaC10H18N4O4S
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O4S/c1-10(2,3)19(16,17)5-4-18-8(15)6-14-7-12-9(11)13-14/h7H,4-6H2,1-3H3,(H2,11,13)
InChIKeyVFISLKQDBPEZHC-UHFFFAOYSA-N
XLogP-0.38
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 106728801) is 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)(C)S(=O)(=O)CCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is VFISLKQDBPEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S/c1-10(2,3)19(16,17)5-4-18-8(15)6-14-7-12-9(11)13-14/h7H,4-6H2,1-3H3,(H2,11,13).
What are the key properties of 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 290.35 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 106728801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).