methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate

C10H17N5O3 — CID 61107923

IUPACmethyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H17N5O3/c1-14(5-3-4-9(17)18-2)8(16)6-15-7-12-10(11)13-15/h7H,3-6H2,1-2H3,(H2,11,13)
InChIKeyRAUVTELNMHASPV-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.73
Rot. Bonds6

About methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate

methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate (PubChem CID 61107923) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
PubChem CID61107923
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H17N5O3/c1-14(5-3-4-9(17)18-2)8(16)6-15-7-12-10(11)13-15/h7H,3-6H2,1-2H3,(H2,11,13)
InChIKeyRAUVTELNMHASPV-UHFFFAOYSA-N
XLogP-0.73
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate (CID 61107923) is methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)Cn1cnc(N)n1.
What is the InChIKey of methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate?
The InChIKey is RAUVTELNMHASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-14(5-3-4-9(17)18-2)8(16)6-15-7-12-10(11)13-15/h7H,3-6H2,1-2H3,(H2,11,13).
What are the key properties of methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate?
methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate has a molecular weight of 255.28 g/mol, XLogP of -0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate is sourced from PubChem (CID 61107923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).