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

C11H18N4O3S — CID 43406953

IUPACmethyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-10(17)18-4/h7-8H,5-6H2,1-4H3
InChIKeyHAWJYZVNFWAIDP-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.58
Rot. Bonds6

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

methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 43406953) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID43406953
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-10(17)18-4/h7-8H,5-6H2,1-4H3
InChIKeyHAWJYZVNFWAIDP-UHFFFAOYSA-N
XLogP0.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 43406953) is methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is COC(=O)CN(C)C(=O)CSc1nncn1C(C)C.
What is the InChIKey of methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is HAWJYZVNFWAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-10(17)18-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 286.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 43406953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).