5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole

C12H12F3N5O2 — CID 171655651

IUPAC5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole
SMILESCc1ccc(-c2nnn(CCCC(F)(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N5O2/c1-8-3-4-9(7-10(8)20(21)22)11-16-18-19(17-11)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyROLGBLJTBPVWHR-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.90
Rot. Bonds5

About 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole

5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole (PubChem CID 171655651) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole.

Molecular Properties

Compound Name5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole
PubChem CID171655651
Molecular FormulaC12H12F3N5O2
Molecular Weight315.25 g/mol
Exact Mass315.09
IUPAC Name5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole
SMILESCc1ccc(-c2nnn(CCCC(F)(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N5O2/c1-8-3-4-9(7-10(8)20(21)22)11-16-18-19(17-11)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyROLGBLJTBPVWHR-UHFFFAOYSA-N
XLogP2.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole?
The IUPAC name of 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole (CID 171655651) is 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole.
What is the SMILES notation for 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole?
The canonical SMILES for 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole is Cc1ccc(-c2nnn(CCCC(F)(F)F)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole?
The InChIKey is ROLGBLJTBPVWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c1-8-3-4-9(7-10(8)20(21)22)11-16-18-19(17-11)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole?
5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole has a molecular weight of 315.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole is sourced from PubChem (CID 171655651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).