N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide

C18H15N5O4 — CID 40855424

IUPACN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H15N5O4/c24-17(13-10-19-23(22-13)12-6-2-1-3-7-12)20-21-18(25)16-11-26-14-8-4-5-9-15(14)27-16/h1-10,16H,11H2,(H,20,24)(H,21,25)/t16-/m0/s1
InChIKeyHBNMBIQTZGRUHI-INIZCTEOSA-N
MW365.35 g/mol
LogP0.87
Rot. Bonds3

About N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide

N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide (PubChem CID 40855424) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
PubChem CID40855424
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H15N5O4/c24-17(13-10-19-23(22-13)12-6-2-1-3-7-12)20-21-18(25)16-11-26-14-8-4-5-9-15(14)27-16/h1-10,16H,11H2,(H,20,24)(H,21,25)/t16-/m0/s1
InChIKeyHBNMBIQTZGRUHI-INIZCTEOSA-N
XLogP0.87
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(cyclopropanecarbonyl)-2-phenyltriazole-4-carbohydrazide
CID 51175047
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-phenyltriazole-4-carboxamide
CID 126851544
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide
CID 60604192
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide?
The IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide (CID 40855424) is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide.
What is the SMILES notation for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide?
The canonical SMILES for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide is O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide?
The InChIKey is HBNMBIQTZGRUHI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5O4/c24-17(13-10-19-23(22-13)12-6-2-1-3-7-12)20-21-18(25)16-11-26-14-8-4-5-9-15(14)27-16/h1-10,16H,11H2,(H,20,24)(H,21,25)/t16-/m0/s1.
What are the key properties of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide?
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide has a molecular weight of 365.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide is sourced from PubChem (CID 40855424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).