1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea

C17H16N6O3 — CID 121196049

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccncc2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N6O3/c24-17(20-12-1-2-15-16(9-12)26-8-7-25-15)19-10-13-11-23(22-21-13)14-3-5-18-6-4-14/h1-6,9,11H,7-8,10H2,(H2,19,20,24)
InChIKeyZIGNSKJGELXZIS-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.76
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea (PubChem CID 121196049) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
PubChem CID121196049
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccncc2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N6O3/c24-17(20-12-1-2-15-16(9-12)26-8-7-25-15)19-10-13-11-23(22-21-13)14-3-5-18-6-4-14/h1-6,9,11H,7-8,10H2,(H2,19,20,24)
InChIKeyZIGNSKJGELXZIS-UHFFFAOYSA-N
XLogP1.76
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231273
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198151
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 51115568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967527
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
2,2-diphenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]acetamide
CID 121195878
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 121195997

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea (CID 121196049) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccncc2)nn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea?
The InChIKey is ZIGNSKJGELXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c24-17(20-12-1-2-15-16(9-12)26-8-7-25-15)19-10-13-11-23(22-21-13)14-3-5-18-6-4-14/h1-6,9,11H,7-8,10H2,(H2,19,20,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea has a molecular weight of 352.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 121196049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).