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

C16H21N5O3 — CID 53499544

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N5O3/c1-12(13-3-4-14-15(9-13)24-8-7-23-14)20-16(22)18-5-2-6-21-11-17-10-19-21/h3-4,9-12H,2,5-8H2,1H3,(H2,18,20,22)
InChIKeyKMGJIEJMFSQVQL-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.50
Rot. Bonds6

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 53499544) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID53499544
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N5O3/c1-12(13-3-4-14-15(9-13)24-8-7-23-14)20-16(22)18-5-2-6-21-11-17-10-19-21/h3-4,9-12H,2,5-8H2,1H3,(H2,18,20,22)
InChIKeyKMGJIEJMFSQVQL-UHFFFAOYSA-N
XLogP1.50
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 53499544) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is CC(NC(=O)NCCCn1cncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is KMGJIEJMFSQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-12(13-3-4-14-15(9-13)24-8-7-23-14)20-16(22)18-5-2-6-21-11-17-10-19-21/h3-4,9-12H,2,5-8H2,1H3,(H2,18,20,22).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 331.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 53499544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).