5-nitro-1-prop-2-ynyltriazole

C5H4N4O2 — CID 45091775

IUPAC5-nitro-1-prop-2-ynyltriazole
SMILESC#CCn1nncc1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O2/c1-2-3-8-5(9(10)11)4-6-7-8/h1,4H,3H2
InChIKeyPMDQYTUPLIHVPS-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.18
Rot. Bonds2

About 5-nitro-1-prop-2-ynyltriazole

5-nitro-1-prop-2-ynyltriazole (PubChem CID 45091775) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 5-nitro-1-prop-2-ynyltriazole.

Molecular Properties

Compound Name5-nitro-1-prop-2-ynyltriazole
PubChem CID45091775
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name5-nitro-1-prop-2-ynyltriazole
SMILESC#CCn1nncc1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O2/c1-2-3-8-5(9(10)11)4-6-7-8/h1,4H,3H2
InChIKeyPMDQYTUPLIHVPS-UHFFFAOYSA-N
XLogP-0.18
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-prop-2-ynyltriazole?
The IUPAC name of 5-nitro-1-prop-2-ynyltriazole (CID 45091775) is 5-nitro-1-prop-2-ynyltriazole.
What is the SMILES notation for 5-nitro-1-prop-2-ynyltriazole?
The canonical SMILES for 5-nitro-1-prop-2-ynyltriazole is C#CCn1nncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-prop-2-ynyltriazole?
The InChIKey is PMDQYTUPLIHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c1-2-3-8-5(9(10)11)4-6-7-8/h1,4H,3H2.
What are the key properties of 5-nitro-1-prop-2-ynyltriazole?
5-nitro-1-prop-2-ynyltriazole has a molecular weight of 152.11 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-prop-2-ynyltriazole is sourced from PubChem (CID 45091775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).