ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid

C9H13F3N4O4 — CID 171924374

IUPACethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cn1cc(CN)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N4O2.C2HF3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11;3-2(4,5)1(6)7/h4H,2-3,5,8H2,1H3;(H,6,7)
InChIKeyGCBGJNONSDVFDX-UHFFFAOYSA-N
MW298.22 g/mol
LogP-0.07
Rot. Bonds4

About ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 171924374) has the molecular formula C9H13F3N4O4 and a molecular weight of 298.22 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID171924374
Molecular FormulaC9H13F3N4O4
Molecular Weight298.22 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cn1cc(CN)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N4O2.C2HF3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11;3-2(4,5)1(6)7/h4H,2-3,5,8H2,1H3;(H,6,7)
InChIKeyGCBGJNONSDVFDX-UHFFFAOYSA-N
XLogP-0.07
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 171924374) is ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)Cn1cc(CN)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is GCBGJNONSDVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2.C2HF3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11;3-2(4,5)1(6)7/h4H,2-3,5,8H2,1H3;(H,6,7).
What are the key properties of ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 298.22 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).