methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate

C8H14N4O2S — CID 79628866

IUPACmethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nncn1N
InChIInChI=1S/C8H14N4O2S/c1-8(2,6(13)14-3)4-15-7-11-10-5-12(7)9/h5H,4,9H2,1-3H3
InChIKeyUKTUOANVLMMQLK-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.28
Rot. Bonds4

About methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate

methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate (PubChem CID 79628866) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate
PubChem CID79628866
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Namemethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nncn1N
InChIInChI=1S/C8H14N4O2S/c1-8(2,6(13)14-3)4-15-7-11-10-5-12(7)9/h5H,4,9H2,1-3H3
InChIKeyUKTUOANVLMMQLK-UHFFFAOYSA-N
XLogP0.28
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate (CID 79628866) is methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1nncn1N.
What is the InChIKey of methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate?
The InChIKey is UKTUOANVLMMQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-8(2,6(13)14-3)4-15-7-11-10-5-12(7)9/h5H,4,9H2,1-3H3.
What are the key properties of methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate?
methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate has a molecular weight of 230.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 79628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).