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

C8H14N4O2 — CID 61309832

IUPAC2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O2/c1-6(2)4-14-7(13)3-12-5-10-8(9)11-12/h5-6H,3-4H2,1-2H3,(H2,9,11)
InChIKeyGJSDODWSXABBRL-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.06
Rot. Bonds4

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

2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61309832) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61309832
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O2/c1-6(2)4-14-7(13)3-12-5-10-8(9)11-12/h5-6H,3-4H2,1-2H3,(H2,9,11)
InChIKeyGJSDODWSXABBRL-UHFFFAOYSA-N
XLogP0.06
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61309832) is 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)COC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is GJSDODWSXABBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-6(2)4-14-7(13)3-12-5-10-8(9)11-12/h5-6H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 198.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61309832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).