4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one

C14H11N3O3S — CID 175972853

IUPAC4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1cscc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O3S/c18-14-16-15-7-17(14)4-10-5-21-6-11(10)9-1-2-12-13(3-9)20-8-19-12/h1-3,5-7H,4,8H2,(H,16,18)
InChIKeyQHXAYVNMKICQMA-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.08
Rot. Bonds3

About 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972853) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972853
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1cscc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O3S/c18-14-16-15-7-17(14)4-10-5-21-6-11(10)9-1-2-12-13(3-9)20-8-19-12/h1-3,5-7H,4,8H2,(H,16,18)
InChIKeyQHXAYVNMKICQMA-UHFFFAOYSA-N
XLogP2.08
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
CID 141340431
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-(cyclopropylmethylamino)acetamide
CID 119806598
4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine
CID 107962597
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 166220123
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
CID 45486507
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 18450714
2-[4-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpyrazol-1-yl]ethanol
CID 11638140

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972853) is 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1cscc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QHXAYVNMKICQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-14-16-15-7-17(14)4-10-5-21-6-11(10)9-1-2-12-13(3-9)20-8-19-12/h1-3,5-7H,4,8H2,(H,16,18).
What are the key properties of 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 301.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).