(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine

C9H6F3N5O — CID 135894339

IUPAC(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C(\c1cc(C(F)(F)F)ccn1)n1cncn1
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)6-1-2-14-7(3-6)8(16-18)17-5-13-4-15-17/h1-5,18H/b16-8+
InChIKeyIICGNILLFOFHHR-LZYBPNLTSA-N
MW257.18 g/mol
LogP1.38
Rot. Bonds1

About (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine

(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 135894339) has the molecular formula C9H6F3N5O and a molecular weight of 257.18 g/mol. Its IUPAC name is (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
PubChem CID135894339
Molecular FormulaC9H6F3N5O
Molecular Weight257.18 g/mol
Exact Mass257.05
IUPAC Name(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
SMILESO/N=C(\c1cc(C(F)(F)F)ccn1)n1cncn1
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)6-1-2-14-7(3-6)8(16-18)17-5-13-4-15-17/h1-5,18H/b16-8+
InChIKeyIICGNILLFOFHHR-LZYBPNLTSA-N
XLogP1.38
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1,2,4-triazol-1-yl-[6-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 135894348
N,N'-dimethyl-4-(trifluoromethyl)pyridine-2-carboximidamide
CID 118392768
(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine
CID 46207255
(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
CID 46207253
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
N'-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboximidamide
CID 154430664
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
CID 75148243
(E)-1-phenyl-2-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 155664397
2,2,2-trifluoro-1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]ethane-1,1-diol
CID 137251918
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
CID 175224311
CID 175224311
(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 136759487

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine (CID 135894339) is (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine is O/N=C(\c1cc(C(F)(F)F)ccn1)n1cncn1.
What is the InChIKey of (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is IICGNILLFOFHHR-LZYBPNLTSA-N. The full InChI is InChI=1S/C9H6F3N5O/c10-9(11,12)6-1-2-14-7(3-6)8(16-18)17-5-13-4-15-17/h1-5,18H/b16-8+.
What are the key properties of (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 257.18 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 135894339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).