ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate

C11H20N4O2S — CID 64662167

IUPACethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(N)n1C(C)C
InChIInChI=1S/C11H20N4O2S/c1-5-8(9(16)17-6-2)18-11-14-13-10(12)15(11)7(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13)
InChIKeyQOIHCHQIAZYFBX-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate

ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 64662167) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID64662167
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Nameethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(N)n1C(C)C
InChIInChI=1S/C11H20N4O2S/c1-5-8(9(16)17-6-2)18-11-14-13-10(12)15(11)7(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13)
InChIKeyQOIHCHQIAZYFBX-UHFFFAOYSA-N
XLogP1.88
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 64662167) is ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(N)n1C(C)C.
What is the InChIKey of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is QOIHCHQIAZYFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-8(9(16)17-6-2)18-11-14-13-10(12)15(11)7(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13).
What are the key properties of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 272.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 64662167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).