N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide

C12H13N5O3S — CID 855248

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
SMILESCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N5O3S/c1-2-17-12(14-15-16-17)21-6-11(18)13-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,13,18)
InChIKeyDIVCUFAWGRIFSQ-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.15
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide (PubChem CID 855248) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
PubChem CID855248
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
SMILESCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N5O3S/c1-2-17-12(14-15-16-17)21-6-11(18)13-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,13,18)
InChIKeyDIVCUFAWGRIFSQ-UHFFFAOYSA-N
XLogP1.15
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide (CID 855248) is N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide is CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is DIVCUFAWGRIFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-17-12(14-15-16-17)21-6-11(18)13-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,13,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 307.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 855248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).