1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde

C10H5F3N4O3 — CID 82200088

IUPAC1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1C(F)(F)F
InChIInChI=1S/C10H5F3N4O3/c11-10(12,13)9-8(5-18)14-15-16(9)6-2-1-3-7(4-6)17(19)20/h1-5H
InChIKeyKJWVLTMGJMYVII-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.01
Rot. Bonds3

About 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde

1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82200088) has the molecular formula C10H5F3N4O3 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82200088
Molecular FormulaC10H5F3N4O3
Molecular Weight286.17 g/mol
Exact Mass286.03
IUPAC Name1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1C(F)(F)F
InChIInChI=1S/C10H5F3N4O3/c11-10(12,13)9-8(5-18)14-15-16(9)6-2-1-3-7(4-6)17(19)20/h1-5H
InChIKeyKJWVLTMGJMYVII-UHFFFAOYSA-N
XLogP2.01
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 3746802

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82200088) is 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is KJWVLTMGJMYVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O3/c11-10(12,13)9-8(5-18)14-15-16(9)6-2-1-3-7(4-6)17(19)20/h1-5H.
What are the key properties of 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 286.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82200088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).