N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

C28H21ClF6N8O — CID 162184123

IUPACN'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1.NN=C(N)c1ccccn1.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3N4.C8H4ClF3O.C6H8N4/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;9-7(13)5-1-3-6(4-2-5)8(10,11)12;7-6(10-8)5-3-1-2-4-9-5/h1-8H,(H,19,20,21);1-4H;1-4H,8H2,(H2,7,10)
InChIKeyZPKWXIVUJGOGLS-UHFFFAOYSA-N
MW634.97 g/mol
LogP6.30
Rot. Bonds4

About N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 162184123) has the molecular formula C28H21ClF6N8O and a molecular weight of 634.97 g/mol. Its IUPAC name is N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound NameN'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID162184123
Molecular FormulaC28H21ClF6N8O
Molecular Weight634.97 g/mol
Exact Mass634.14
IUPAC NameN'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1.NN=C(N)c1ccccn1.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3N4.C8H4ClF3O.C6H8N4/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;9-7(13)5-1-3-6(4-2-5)8(10,11)12;7-6(10-8)5-3-1-2-4-9-5/h1-8H,(H,19,20,21);1-4H;1-4H,8H2,(H2,7,10)
InChIKeyZPKWXIVUJGOGLS-UHFFFAOYSA-N
XLogP6.30
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 162184123) is N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is FC(F)(F)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1.NN=C(N)c1ccccn1.O=C(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is ZPKWXIVUJGOGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4.C8H4ClF3O.C6H8N4/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;9-7(13)5-1-3-6(4-2-5)8(10,11)12;7-6(10-8)5-3-1-2-4-9-5/h1-8H,(H,19,20,21);1-4H;1-4H,8H2,(H2,7,10).
What are the key properties of N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 634.97 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 162184123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).