1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide

C13H13BrN6O — CID 63578339

IUPAC1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2ccc3ccc(Br)cc32)nn1
InChIInChI=1S/C13H13BrN6O/c14-10-2-1-9-3-4-19(12(9)7-10)5-6-20-8-11(17-18-20)13(21)16-15/h1-4,7-8H,5-6,15H2,(H,16,21)
InChIKeyLWPFAYPGOPPPFS-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.30
Rot. Bonds4

About 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide

1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 63578339) has the molecular formula C13H13BrN6O and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide
PubChem CID63578339
Molecular FormulaC13H13BrN6O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2ccc3ccc(Br)cc32)nn1
InChIInChI=1S/C13H13BrN6O/c14-10-2-1-9-3-4-19(12(9)7-10)5-6-20-8-11(17-18-20)13(21)16-15/h1-4,7-8H,5-6,15H2,(H,16,21)
InChIKeyLWPFAYPGOPPPFS-UHFFFAOYSA-N
XLogP1.30
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-bromoindol-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909478
1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 63778164
1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576810
4-(6-bromoindol-1-yl)butan-1-ol
CID 116621821
4-(6-bromoindol-1-yl)butan-1-amine
CID 62566051
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
3-(6-bromoindol-1-yl)-N-ethylpropanamide
CID 116621862
6-bromo-1-(2-fluoroethyl)indole
CID 116622037
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]triazole-4-carbohydrazide
CID 63573939
5-[(6-bromoindol-1-yl)methyl]oxolane-2-carbohydrazide
CID 63578508
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63574657
1-[2-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide (CID 63578339) is 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCn2ccc3ccc(Br)cc32)nn1.
What is the InChIKey of 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is LWPFAYPGOPPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O/c14-10-2-1-9-3-4-19(12(9)7-10)5-6-20-8-11(17-18-20)13(21)16-15/h1-4,7-8H,5-6,15H2,(H,16,21).
What are the key properties of 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 349.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromoindol-1-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63578339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).