N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H16N4O3 — CID 64548674

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3/c19-14(15-5-1-2-13-16-9-17-18-13)10-3-4-11-12(8-10)21-7-6-20-11/h3-4,8-9H,1-2,5-7H2,(H,15,19)(H,16,17,18)
InChIKeyJUWMQUAKESNRHG-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.94
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 64548674) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID64548674
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3/c19-14(15-5-1-2-13-16-9-17-18-13)10-3-4-11-12(8-10)21-7-6-20-11/h3-4,8-9H,1-2,5-7H2,(H,15,19)(H,16,17,18)
InChIKeyJUWMQUAKESNRHG-UHFFFAOYSA-N
XLogP0.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-6-carboxamide
CID 64548430
N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-3-carboxamide
CID 64546872
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64548665
2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547700
5,6-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64547910
6-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyridine-3-carboxylic acid
CID 64523165

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 64548674) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCCc1ncn[nH]1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JUWMQUAKESNRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(15-5-1-2-13-16-9-17-18-13)10-3-4-11-12(8-10)21-7-6-20-11/h3-4,8-9H,1-2,5-7H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 64548674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).