(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

C18H13F3N6O — CID 127027552

IUPAC(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2ncccc12
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)13-3-5-15(6-4-13)27-11-14(24-25-27)10-26-9-12(8-23-28)16-2-1-7-22-17(16)26/h1-9,11,28H,10H2/b23-8+
InChIKeyHDZYPLNQDGTGHS-LIMNOBDPSA-N
MW386.34 g/mol
LogP3.49
Rot. Bonds4

About (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (PubChem CID 127027552) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
PubChem CID127027552
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2ncccc12
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)13-3-5-15(6-4-13)27-11-14(24-25-27)10-26-9-12(8-23-28)16-2-1-7-22-17(16)26/h1-9,11,28H,10H2/b23-8+
InChIKeyHDZYPLNQDGTGHS-LIMNOBDPSA-N
XLogP3.49
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (CID 127027552) is (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is O/N=C/c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2ncccc12.
What is the InChIKey of (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The InChIKey is HDZYPLNQDGTGHS-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H13F3N6O/c19-18(20,21)13-3-5-15(6-4-13)27-11-14(24-25-27)10-26-9-12(8-23-28)16-2-1-7-22-17(16)26/h1-9,11,28H,10H2/b23-8+.
What are the key properties of (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine has a molecular weight of 386.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 127027552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).