[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol

C13H10N4O3S — CID 71692533

IUPAC[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
SMILESOCc1nnn(-c2nccs2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N4O3S/c18-6-9-12(17(16-15-9)13-14-3-4-21-13)8-1-2-10-11(5-8)20-7-19-10/h1-5,18H,6-7H2
InChIKeyXZFBPTCNZHLOQV-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.61
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol

[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol (PubChem CID 71692533) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
PubChem CID71692533
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
SMILESOCc1nnn(-c2nccs2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N4O3S/c18-6-9-12(17(16-15-9)13-14-3-4-21-13)8-1-2-10-11(5-8)20-7-19-10/h1-5,18H,6-7H2
InChIKeyXZFBPTCNZHLOQV-UHFFFAOYSA-N
XLogP1.61
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 141141772
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 56769403
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
CID 56769361
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111072065
[3-(1,3-benzodioxol-5-yl)-2-methylimidazo[2,1-b][1,3]thiazol-6-yl]methanol
CID 82062099
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
3-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,2,4-oxadiazole
CID 167961324

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol (CID 71692533) is [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol is OCc1nnn(-c2nccs2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol?
The InChIKey is XZFBPTCNZHLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-6-9-12(17(16-15-9)13-14-3-4-21-13)8-1-2-10-11(5-8)20-7-19-10/h1-5,18H,6-7H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol?
[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol has a molecular weight of 302.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol is sourced from PubChem (CID 71692533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).