[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea

C16H16N6O3S — CID 72894554

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea
SMILESCc1nc(-c2nc(CNC(N)=O)n(-c3ccc4c(c3)OCCO4)n2)cs1
InChIInChI=1S/C16H16N6O3S/c1-9-19-11(8-26-9)15-20-14(7-18-16(17)23)22(21-15)10-2-3-12-13(6-10)25-5-4-24-12/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18,23)
InChIKeyYKUZAKCZOTXCGP-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.64
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea (PubChem CID 72894554) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea
PubChem CID72894554
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea
SMILESCc1nc(-c2nc(CNC(N)=O)n(-c3ccc4c(c3)OCCO4)n2)cs1
InChIInChI=1S/C16H16N6O3S/c1-9-19-11(8-26-9)15-20-14(7-18-16(17)23)22(21-15)10-2-3-12-13(6-10)25-5-4-24-12/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18,23)
InChIKeyYKUZAKCZOTXCGP-UHFFFAOYSA-N
XLogP1.64
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 33218960
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8533850
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 72910998
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55575275
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60538539
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
CID 131908242
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea (CID 72894554) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea is Cc1nc(-c2nc(CNC(N)=O)n(-c3ccc4c(c3)OCCO4)n2)cs1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea?
The InChIKey is YKUZAKCZOTXCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-9-19-11(8-26-9)15-20-14(7-18-16(17)23)22(21-15)10-2-3-12-13(6-10)25-5-4-24-12/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18,23).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea has a molecular weight of 372.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea is sourced from PubChem (CID 72894554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).