(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C9H13N7O2 — CID 61316265

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCc1nnc(COC(=O)Cn2cnc(N)n2)n1C
InChIInChI=1S/C9H13N7O2/c1-6-12-13-7(15(6)2)4-18-8(17)3-16-5-11-9(10)14-16/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyZLRKORJTPLAZDJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.96
Rot. Bonds4

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316265) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316265
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCc1nnc(COC(=O)Cn2cnc(N)n2)n1C
InChIInChI=1S/C9H13N7O2/c1-6-12-13-7(15(6)2)4-18-8(17)3-16-5-11-9(10)14-16/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyZLRKORJTPLAZDJ-UHFFFAOYSA-N
XLogP-0.96
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316265) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Cc1nnc(COC(=O)Cn2cnc(N)n2)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is ZLRKORJTPLAZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-6-12-13-7(15(6)2)4-18-8(17)3-16-5-11-9(10)14-16/h5H,3-4H2,1-2H3,(H2,10,14).
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 251.25 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).