(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol

C17H22N6O5 — CID 10596541

IUPAC(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
SMILESCCn1c2ccccc2c2nnc(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nc21
InChIInChI=1S/C17H22N6O5/c1-2-23-10-6-4-3-5-9(10)13-16(23)19-17(22-20-13)21-18-7-11(25)14(27)15(28)12(26)8-24/h3-7,11-12,14-15,24-28H,2,8H2,1H3,(H,19,21,22)/b18-7+/t11-,12+,14+,15+/m0/s1
InChIKeyJNJLOXZQVAQBEW-VBVZMQTBSA-N
MW390.40 g/mol
LogP-1.17
Rot. Bonds8

About (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol (PubChem CID 10596541) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
PubChem CID10596541
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
SMILESCCn1c2ccccc2c2nnc(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nc21
InChIInChI=1S/C17H22N6O5/c1-2-23-10-6-4-3-5-9(10)13-16(23)19-17(22-20-13)21-18-7-11(25)14(27)15(28)12(26)8-24/h3-7,11-12,14-15,24-28H,2,8H2,1H3,(H,19,21,22)/b18-7+/t11-,12+,14+,15+/m0/s1
InChIKeyJNJLOXZQVAQBEW-VBVZMQTBSA-N
XLogP-1.17
TPSA169.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.40
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one
CID 11728249
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6808001
1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)hexane-2,3,4,5-tetrol
CID 6800682
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265353
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol
CID 93088153
2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135514325
N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265202
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol (CID 10596541) is (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol is CCn1c2ccccc2c2nnc(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nc21.
What is the InChIKey of (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The InChIKey is JNJLOXZQVAQBEW-VBVZMQTBSA-N. The full InChI is InChI=1S/C17H22N6O5/c1-2-23-10-6-4-3-5-9(10)13-16(23)19-17(22-20-13)21-18-7-11(25)14(27)15(28)12(26)8-24/h3-7,11-12,14-15,24-28H,2,8H2,1H3,(H,19,21,22)/b18-7+/t11-,12+,14+,15+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol has a molecular weight of 390.40 g/mol, XLogP of -1.17, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 10596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).