methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C8H12N4O2S — CID 38667309

IUPACmethyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C8H12N4O2S/c1-14-6(13)4-15-8-11-10-7(9)12(8)5-2-3-5/h5H,2-4H2,1H3,(H2,9,10)
InChIKeyZLFXGCNYZWCWCH-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.46
Rot. Bonds4

About methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 38667309) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID38667309
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Namemethyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C8H12N4O2S/c1-14-6(13)4-15-8-11-10-7(9)12(8)5-2-3-5/h5H,2-4H2,1H3,(H2,9,10)
InChIKeyZLFXGCNYZWCWCH-UHFFFAOYSA-N
XLogP0.46
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 38667309) is methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc(N)n1C1CC1.
What is the InChIKey of methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is ZLFXGCNYZWCWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-14-6(13)4-15-8-11-10-7(9)12(8)5-2-3-5/h5H,2-4H2,1H3,(H2,9,10).
What are the key properties of methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 228.28 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 38667309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).