1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole

C5H3F5N4O2 — CID 87804011

IUPAC1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCn1nnc(C(F)(F)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H3F5N4O2/c1-13-3(14(15)16)2(11-12-13)4(6,7)5(8,9)10/h1H3
InChIKeyMXQHQZGOUCMMTF-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.38
Rot. Bonds2

About 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole

1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 87804011) has the molecular formula C5H3F5N4O2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID87804011
Molecular FormulaC5H3F5N4O2
Molecular Weight246.09 g/mol
Exact Mass246.02
IUPAC Name1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCn1nnc(C(F)(F)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H3F5N4O2/c1-13-3(14(15)16)2(11-12-13)4(6,7)5(8,9)10/h1H3
InChIKeyMXQHQZGOUCMMTF-UHFFFAOYSA-N
XLogP1.38
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 51.38
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole (CID 87804011) is 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole is Cn1nnc(C(F)(F)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is MXQHQZGOUCMMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5N4O2/c1-13-3(14(15)16)2(11-12-13)4(6,7)5(8,9)10/h1H3.
What are the key properties of 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole?
1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 246.09 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 87804011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).