1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

C16H21N5O3 — CID 51084723

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N5O3/c1-3-21-11-18-19-15(21)9-17-16(22)20(2)10-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,22)
InChIKeyCYJFQFDUZSLMBQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.41
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (PubChem CID 51084723) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
PubChem CID51084723
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N5O3/c1-3-21-11-18-19-15(21)9-17-16(22)20(2)10-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,22)
InChIKeyCYJFQFDUZSLMBQ-UHFFFAOYSA-N
XLogP1.41
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (CID 51084723) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is CCn1cnnc1CNC(=O)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The InChIKey is CYJFQFDUZSLMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-21-11-18-19-15(21)9-17-16(22)20(2)10-12-4-5-13-14(8-12)24-7-6-23-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea has a molecular weight of 331.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 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-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 51084723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).