4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole

C5H9FN4O2 — CID 87803993

IUPAC4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(F)C1[N+](=O)[O-]
InChIInChI=1S/C5H9FN4O2/c1-2-3-9-5(10(11)12)8(6)4-7-9/h4-5H,2-3H2,1H3
InChIKeyKKXZUTUGCKKRRA-UHFFFAOYSA-N
MW176.15 g/mol
LogP0.40
Rot. Bonds3

About 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole

4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole (PubChem CID 87803993) has the molecular formula C5H9FN4O2 and a molecular weight of 176.15 g/mol. Its IUPAC name is 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole
PubChem CID87803993
Molecular FormulaC5H9FN4O2
Molecular Weight176.15 g/mol
Exact Mass176.07
IUPAC Name4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(F)C1[N+](=O)[O-]
InChIInChI=1S/C5H9FN4O2/c1-2-3-9-5(10(11)12)8(6)4-7-9/h4-5H,2-3H2,1H3
InChIKeyKKXZUTUGCKKRRA-UHFFFAOYSA-N
XLogP0.40
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole (CID 87803993) is 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(F)C1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole?
The InChIKey is KKXZUTUGCKKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN4O2/c1-2-3-9-5(10(11)12)8(6)4-7-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole?
4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole has a molecular weight of 176.15 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 87803993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).