butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C8H14N4O2 — CID 61310400

IUPACbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O2/c1-2-3-4-14-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyHSFRLSIUNBIKEU-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.20
Rot. Bonds5

About butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61310400) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61310400
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Namebutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O2/c1-2-3-4-14-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyHSFRLSIUNBIKEU-UHFFFAOYSA-N
XLogP0.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (5-amino-1H-tetrazol-1-yl)acetate
CID 280927
ethyl 2-{[(5-amino-1H-1,2,4-triazol-1-yl)carbothioyl]amino}acetate
CID 3818323
methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl 2-{[(3-amino-1H-1,2,4-triazol-1-yl)carbothioyl]amino}acetate
CID 3774782
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
1H-Tetrazole-1-acetic acid, ethyl ester
CID 14415264
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
Ethyl 1,2,4-triazol-4-yl-acetate
CID 54128998
Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate
CID 363000
2-(2,2,2-Trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 54961858

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61310400) is butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is HSFRLSIUNBIKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-3-4-14-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 198.23 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).