2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate

C6H6F3N5O4 — CID 23053864

IUPAC2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1cnn(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N5O4/c7-6(8,9)13-11-3-4(12-13)5(15)10-1-2-18-14(16)17/h3H,1-2H2,(H,10,15)
InChIKeyUQVVRRKDKDZQCF-UHFFFAOYSA-N
MW269.14 g/mol
LogP-0.31
Rot. Bonds5

About 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate

2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate (PubChem CID 23053864) has the molecular formula C6H6F3N5O4 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate
PubChem CID23053864
Molecular FormulaC6H6F3N5O4
Molecular Weight269.14 g/mol
Exact Mass269.04
IUPAC Name2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1cnn(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N5O4/c7-6(8,9)13-11-3-4(12-13)5(15)10-1-2-18-14(16)17/h3H,1-2H2,(H,10,15)
InChIKeyUQVVRRKDKDZQCF-UHFFFAOYSA-N
XLogP-0.31
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate (CID 23053864) is 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate is O=C(NCCO[N+](=O)[O-])c1cnn(C(F)(F)F)n1.
What is the InChIKey of 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate?
The InChIKey is UQVVRRKDKDZQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N5O4/c7-6(8,9)13-11-3-4(12-13)5(15)10-1-2-18-14(16)17/h3H,1-2H2,(H,10,15).
What are the key properties of 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate?
2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate has a molecular weight of 269.14 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate is sourced from PubChem (CID 23053864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).