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

C7H12N4O2 — CID 61309023

IUPACpropan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-5(2)13-6(12)3-11-4-9-7(8)10-11/h4-5H,3H2,1-2H3,(H2,8,10)
InChIKeyKJNYWCUZKVJQDB-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.19
Rot. Bonds3

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

propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61309023) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61309023
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Namepropan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-5(2)13-6(12)3-11-4-9-7(8)10-11/h4-5H,3H2,1-2H3,(H2,8,10)
InChIKeyKJNYWCUZKVJQDB-UHFFFAOYSA-N
XLogP-0.19
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61309023) is propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)OC(=O)Cn1cnc(N)n1.
What is the InChIKey of propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is KJNYWCUZKVJQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(2)13-6(12)3-11-4-9-7(8)10-11/h4-5H,3H2,1-2H3,(H2,8,10).
What are the key properties of propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 184.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61309023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).