N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C16H10F3N5O3 — CID 30876313

IUPACN-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)12-6-1-2-7-14(12)23-9-13(21-22-23)15(25)20-10-4-3-5-11(8-10)24(26)27/h1-9H,(H,20,25)
InChIKeyVJXXQAYGWOQURU-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.45
Rot. Bonds4

About N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 30876313) has the molecular formula C16H10F3N5O3 and a molecular weight of 377.28 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID30876313
Molecular FormulaC16H10F3N5O3
Molecular Weight377.28 g/mol
Exact Mass377.07
IUPAC NameN-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)12-6-1-2-7-14(12)23-9-13(21-22-23)15(25)20-10-4-3-5-11(8-10)24(26)27/h1-9H,(H,20,25)
InChIKeyVJXXQAYGWOQURU-UHFFFAOYSA-N
XLogP3.45
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112824172
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43072915
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547192
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876378

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 30876313) is N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is VJXXQAYGWOQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O3/c17-16(18,19)12-6-1-2-7-14(12)23-9-13(21-22-23)15(25)20-10-4-3-5-11(8-10)24(26)27/h1-9H,(H,20,25).
What are the key properties of N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 377.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 30876313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).