[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone

C16H18N4O3S — CID 45171558

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CC2COc3ccccc3O2)nn1)N1CCSCC1
InChIInChI=1S/C16H18N4O3S/c21-16(19-5-7-24-8-6-19)13-10-20(18-17-13)9-12-11-22-14-3-1-2-4-15(14)23-12/h1-4,10,12H,5-9,11H2
InChIKeyRKIJJYPVCDWLKN-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.31
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone

[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45171558) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID45171558
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CC2COc3ccccc3O2)nn1)N1CCSCC1
InChIInChI=1S/C16H18N4O3S/c21-16(19-5-7-24-8-6-19)13-10-20(18-17-13)9-12-11-22-14-3-1-2-4-15(14)23-12/h1-4,10,12H,5-9,11H2
InChIKeyRKIJJYPVCDWLKN-UHFFFAOYSA-N
XLogP1.31
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 42468640
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 42099259
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95725442
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
CID 99876023
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
CID 167909354

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone (CID 45171558) is [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1cn(CC2COc3ccccc3O2)nn1)N1CCSCC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is RKIJJYPVCDWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(19-5-7-24-8-6-19)13-10-20(18-17-13)9-12-11-22-14-3-1-2-4-15(14)23-12/h1-4,10,12H,5-9,11H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 346.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45171558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).