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

C17H16N6O3 — CID 51115568

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N6O3/c24-17(22-13-3-4-14-15(8-13)26-7-6-25-14)20-9-12-2-1-5-19-16(12)23-11-18-10-21-23/h1-5,8,10-11H,6-7,9H2,(H2,20,22,24)
InChIKeyPZUIXGJIDUJCKW-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.76
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 51115568) 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-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID51115568
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N6O3/c24-17(22-13-3-4-14-15(8-13)26-7-6-25-14)20-9-12-2-1-5-19-16(12)23-11-18-10-21-23/h1-5,8,10-11H,6-7,9H2,(H2,20,22,24)
InChIKeyPZUIXGJIDUJCKW-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-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47050389
N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55701789
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 51290813
1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55702002
1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55799522
2-[(2R)-oxolan-2-yl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 94026509
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231273

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 51115568) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is O=C(NCc1cccnc1-n1cncn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is PZUIXGJIDUJCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c24-17(22-13-3-4-14-15(8-13)26-7-6-25-14)20-9-12-2-1-5-19-16(12)23-11-18-10-21-23/h1-5,8,10-11H,6-7,9H2,(H2,20,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]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-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 51115568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).