methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate

C9H15N5O3 — CID 55115288

IUPACmethyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O3/c1-14(5-3-4-6(15)17-2)8(16)7-11-9(10)13-12-7/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyOSQFCVARVJBVGC-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.59
Rot. Bonds5

About methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate

methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate (PubChem CID 55115288) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate
PubChem CID55115288
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Namemethyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O3/c1-14(5-3-4-6(15)17-2)8(16)7-11-9(10)13-12-7/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyOSQFCVARVJBVGC-UHFFFAOYSA-N
XLogP-0.59
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate (CID 55115288) is methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate?
The InChIKey is OSQFCVARVJBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-14(5-3-4-6(15)17-2)8(16)7-11-9(10)13-12-7/h3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate?
methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate has a molecular weight of 241.25 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 55115288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).