N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide

C21H21N5O3 — CID 90369368

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide
SMILESC=CCn1c(CCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1
InChIInChI=1S/C21H21N5O3/c1-2-10-26-19(24-25-21(26)15-4-3-9-22-14-15)7-8-20(27)23-16-5-6-17-18(13-16)29-12-11-28-17/h2-6,9,13-14H,1,7-8,10-12H2,(H,23,27)
InChIKeyGULOCLHNIZAXMV-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.87
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide (PubChem CID 90369368) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide
PubChem CID90369368
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide
SMILESC=CCn1c(CCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1
InChIInChI=1S/C21H21N5O3/c1-2-10-26-19(24-25-21(26)15-4-3-9-22-14-15)7-8-20(27)23-16-5-6-17-18(13-16)29-12-11-28-17/h2-6,9,13-14H,1,7-8,10-12H2,(H,23,27)
InChIKeyGULOCLHNIZAXMV-UHFFFAOYSA-N
XLogP2.87
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17480928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-3-yltetrazol-2-yl)acetamide
CID 860932
1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
CID 90366870
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3262060
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136516
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1046215
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042400

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide (CID 90369368) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide is C=CCn1c(CCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is GULOCLHNIZAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-10-26-19(24-25-21(26)15-4-3-9-22-14-15)7-8-20(27)23-16-5-6-17-18(13-16)29-12-11-28-17/h2-6,9,13-14H,1,7-8,10-12H2,(H,23,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 391.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 90369368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).