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

C12H19N5O4S — CID 46306325

IUPACmethyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N5O4S/c1-8(10(19)16-3-5-21-6-4-16)17-11(13)14-15-12(17)22-7-9(18)20-2/h8H,3-7H2,1-2H3,(H2,13,14)
InChIKeyHMUVVISISONFCL-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.45
Rot. Bonds5

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

methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306325) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306325
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Namemethyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N5O4S/c1-8(10(19)16-3-5-21-6-4-16)17-11(13)14-15-12(17)22-7-9(18)20-2/h8H,3-7H2,1-2H3,(H2,13,14)
InChIKeyHMUVVISISONFCL-UHFFFAOYSA-N
XLogP-0.45
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 46306160
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46305996
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-amino-4-(1-morpholin-4-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573716
methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 9145975
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306332
methyl 2-[methyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]acetate
CID 60660390
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 63090446
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405
methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 83024432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306325) is methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1.
What is the InChIKey of methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HMUVVISISONFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4S/c1-8(10(19)16-3-5-21-6-4-16)17-11(13)14-15-12(17)22-7-9(18)20-2/h8H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 329.38 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).