butyl 2-(1-aminotriazol-4-yl)acetate

C8H14N4O2 — CID 139911552

IUPACbutyl 2-(1-aminotriazol-4-yl)acetate
SMILESCCCCOC(=O)Cc1cn(N)nn1
InChIInChI=1S/C8H14N4O2/c1-2-3-4-14-8(13)5-7-6-12(9)11-10-7/h6H,2-5,9H2,1H3
InChIKeyYHZZZDNLWXDADU-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.12
Rot. Bonds5

About butyl 2-(1-aminotriazol-4-yl)acetate

butyl 2-(1-aminotriazol-4-yl)acetate (PubChem CID 139911552) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is butyl 2-(1-aminotriazol-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(1-aminotriazol-4-yl)acetate
PubChem CID139911552
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Namebutyl 2-(1-aminotriazol-4-yl)acetate
SMILESCCCCOC(=O)Cc1cn(N)nn1
InChIInChI=1S/C8H14N4O2/c1-2-3-4-14-8(13)5-7-6-12(9)11-10-7/h6H,2-5,9H2,1H3
InChIKeyYHZZZDNLWXDADU-UHFFFAOYSA-N
XLogP-0.12
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 ≤ 5-0.12
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

heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
CID 166402284
butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
CID 19980675
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
CID 166812528
dibutyl hex-3-ynedioate
CID 87458228
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
butyl 4-iodobut-3-ynoate
CID 175007335
2-(4-butoxyphenoxy)acetamide
CID 22974475

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-aminotriazol-4-yl)acetate?
The IUPAC name of butyl 2-(1-aminotriazol-4-yl)acetate (CID 139911552) is butyl 2-(1-aminotriazol-4-yl)acetate.
What is the SMILES notation for butyl 2-(1-aminotriazol-4-yl)acetate?
The canonical SMILES for butyl 2-(1-aminotriazol-4-yl)acetate is CCCCOC(=O)Cc1cn(N)nn1.
What is the InChIKey of butyl 2-(1-aminotriazol-4-yl)acetate?
The InChIKey is YHZZZDNLWXDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-3-4-14-8(13)5-7-6-12(9)11-10-7/h6H,2-5,9H2,1H3.
What are the key properties of butyl 2-(1-aminotriazol-4-yl)acetate?
butyl 2-(1-aminotriazol-4-yl)acetate has a molecular weight of 198.23 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-aminotriazol-4-yl)acetate is sourced from PubChem (CID 139911552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).