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

C11H16N4O3S — CID 43409720

IUPACmethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-14(5-10(17)18-2)9(16)6-19-11-13-12-7-15(11)8-3-4-8/h7-8H,3-6H2,1-2H3
InChIKeyBUMLCVYKVFUMFI-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.34
Rot. Bonds6

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

methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate (PubChem CID 43409720) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate
PubChem CID43409720
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-14(5-10(17)18-2)9(16)6-19-11-13-12-7-15(11)8-3-4-8/h7-8H,3-6H2,1-2H3
InChIKeyBUMLCVYKVFUMFI-UHFFFAOYSA-N
XLogP0.34
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate (CID 43409720) is methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate is COC(=O)CN(C)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate?
The InChIKey is BUMLCVYKVFUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14(5-10(17)18-2)9(16)6-19-11-13-12-7-15(11)8-3-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate?
methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate has a molecular weight of 284.34 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate is sourced from PubChem (CID 43409720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).