5-tert-butyl-1-(3-nitrophenyl)triazole

C12H14N4O2 — CID 747472

IUPAC5-tert-butyl-1-(3-nitrophenyl)triazole
SMILESCC(C)(C)c1cnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-12(2,3)11-8-13-14-15(11)9-5-4-6-10(7-9)16(17)18/h4-8H,1-3H3
InChIKeyXZOOXAHBVSJCDA-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.47
Rot. Bonds2

About 5-tert-butyl-1-(3-nitrophenyl)triazole

5-tert-butyl-1-(3-nitrophenyl)triazole (PubChem CID 747472) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name5-tert-butyl-1-(3-nitrophenyl)triazole
PubChem CID747472
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-tert-butyl-1-(3-nitrophenyl)triazole
SMILESCC(C)(C)c1cnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-12(2,3)11-8-13-14-15(11)9-5-4-6-10(7-9)16(17)18/h4-8H,1-3H3
InChIKeyXZOOXAHBVSJCDA-UHFFFAOYSA-N
XLogP2.47
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.47
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'}

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Related Compounds

1-(4-Nitrophenyl)-5-phenyltriazole
CID 747473
5-Methyl-1-(4-nitrophenyl)triazole
CID 781344
[3-(4-Tert-butyltriazol-1-yl)phenyl]boronic acid
CID 168296852
1-(3-Nitrophenyl)-5-phenyltriazole
CID 747474
4-(Difluoromethyl)-1-(4-nitrophenyl)triazole
CID 16074347
5-tert-butyl-1-(4-nitrophenyl)-1H-1,2,3-triazole
CID 747467
1-{[1-(4-Nitrophenyl)-1H-1,2,3-triazol-4-yl]methyl}-4-phenylpiperazine
CID 46228600
N,N-dimethyl-3-[4-(3-nitrophenyl)triazol-1-yl]aniline
CID 122190587
5-Methyl-1-(3-nitrophenyl)-1,2,3-triazole
CID 747466
1H-1,2,3-Triazole, 5-methyl-1-phenyl-
CID 555558
Pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-
CID 13173025
4-ethyl-1-(4-nitrophenyl)-1H-1,2,3-triazole
CID 53242307

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-nitrophenyl)triazole?
The IUPAC name of 5-tert-butyl-1-(3-nitrophenyl)triazole (CID 747472) is 5-tert-butyl-1-(3-nitrophenyl)triazole.
What is the SMILES notation for 5-tert-butyl-1-(3-nitrophenyl)triazole?
The canonical SMILES for 5-tert-butyl-1-(3-nitrophenyl)triazole is CC(C)(C)c1cnnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-1-(3-nitrophenyl)triazole?
The InChIKey is XZOOXAHBVSJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-12(2,3)11-8-13-14-15(11)9-5-4-6-10(7-9)16(17)18/h4-8H,1-3H3.
What are the key properties of 5-tert-butyl-1-(3-nitrophenyl)triazole?
5-tert-butyl-1-(3-nitrophenyl)triazole has a molecular weight of 246.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-nitrophenyl)triazole is sourced from PubChem (CID 747472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).