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

C17H12Cl2N6O — CID 127028508

IUPAC(NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)c2ncccc12
InChIInChI=1S/C17H12Cl2N6O/c18-15-4-3-13(6-16(15)19)25-10-12(22-23-25)9-24-8-11(7-21-26)14-2-1-5-20-17(14)24/h1-8,10,26H,9H2/b21-7+
InChIKeyHFZJEHVXGJVRFS-QPSGOUHRSA-N
MW387.23 g/mol
LogP3.78
Rot. Bonds4

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

(NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (PubChem CID 127028508) has the molecular formula C17H12Cl2N6O and a molecular weight of 387.23 g/mol. Its IUPAC name is (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
PubChem CID127028508
Molecular FormulaC17H12Cl2N6O
Molecular Weight387.23 g/mol
Exact Mass386.04
IUPAC Name(NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)c2ncccc12
InChIInChI=1S/C17H12Cl2N6O/c18-15-4-3-13(6-16(15)19)25-10-12(22-23-25)9-24-8-11(7-21-26)14-2-1-5-20-17(14)24/h1-8,10,26H,9H2/b21-7+
InChIKeyHFZJEHVXGJVRFS-QPSGOUHRSA-N
XLogP3.78
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.78
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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Related Compounds

8,9-dichloro-2-methyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
CID 10367574
Imidazo[1,2-a]pyridine,2-[[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl]-
CID 11516033
5-chloro-2-(6-chloro-3-pyridinyl)-1-methyl-1H-1,3-benzimidazole
CID 1473378
8,9-dichloro-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
CID 10095715
8,9-Dichloro-1-methyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4H-3,6,10b-triaza-benzo[e]azulene
CID 10367575
3,4-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766323
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
CID 135156161
5-[4-chloro-1-[(1-ethylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 137551172
3H-Imidazo(4,5-b)pyridine, 3-(4-chlorophenyl)-2-(3-pyridinyl)-
CID 627766
5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-propyl-1H-1,3-benzimidazole
CID 1471053
1-allyl-5,6-dichloro-2-(2-chloro-3-pyridinyl)-1H-1,3-benzimidazole
CID 1472023
6-Chloro-2-[4-(3,4-dichlorophenyl)piperazin-1-ylmethyl]imidazo[1,2-b]pyridazine
CID 11696910

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (CID 127028508) is (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is O/N=C/c1cn(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)c2ncccc12.
What is the InChIKey of (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The InChIKey is HFZJEHVXGJVRFS-QPSGOUHRSA-N. The full InChI is InChI=1S/C17H12Cl2N6O/c18-15-4-3-13(6-16(15)19)25-10-12(22-23-25)9-24-8-11(7-21-26)14-2-1-5-20-17(14)24/h1-8,10,26H,9H2/b21-7+.
What are the key properties of (NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine has a molecular weight of 387.23 g/mol, XLogP of 3.78, 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-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 127028508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).