1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C13H15N5O3S — CID 72855336

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N5O3S/c19-13(14-3-6-22-12-8-15-18-17-12)16-9-1-2-10-11(7-9)21-5-4-20-10/h1-2,7-8H,3-6H2,(H2,14,16,19)(H,15,17,18)
InChIKeyCBRWLAXHVNAQKV-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.49
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 72855336) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID72855336
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N5O3S/c19-13(14-3-6-22-12-8-15-18-17-12)16-9-1-2-10-11(7-9)21-5-4-20-10/h1-2,7-8H,3-6H2,(H2,14,16,19)(H,15,17,18)
InChIKeyCBRWLAXHVNAQKV-UHFFFAOYSA-N
XLogP1.49
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 72855336) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is O=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is CBRWLAXHVNAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-13(14-3-6-22-12-8-15-18-17-12)16-9-1-2-10-11(7-9)21-5-4-20-10/h1-2,7-8H,3-6H2,(H2,14,16,19)(H,15,17,18).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 321.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 72855336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).