(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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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).