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

C19H25N5O3 — CID 72855139

IUPAC3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1nc(C2CCCC2)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N5O3/c1-23(2)19(25)20-12-17-21-18(13-5-3-4-6-13)22-24(17)14-7-8-15-16(11-14)27-10-9-26-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,25)
InChIKeyDXHWNNVMOWIUIR-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.47
Rot. Bonds4

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

3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea (PubChem CID 72855139) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
PubChem CID72855139
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1nc(C2CCCC2)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N5O3/c1-23(2)19(25)20-12-17-21-18(13-5-3-4-6-13)22-24(17)14-7-8-15-16(11-14)27-10-9-26-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,25)
InChIKeyDXHWNNVMOWIUIR-UHFFFAOYSA-N
XLogP2.47
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
[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
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
CID 95125634
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669
2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50980083
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 75394998
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279
N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175723
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea (CID 72855139) is 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1nc(C2CCCC2)nn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is DXHWNNVMOWIUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-23(2)19(25)20-12-17-21-18(13-5-3-4-6-13)22-24(17)14-7-8-15-16(11-14)27-10-9-26-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,25).
What are the key properties of 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 371.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 72855139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).