3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile

C12H13N5OS — CID 29310629

IUPAC3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCCOc1ccccc1-n1nnnc1SCCC#N
InChIInChI=1S/C12H13N5OS/c1-2-18-11-7-4-3-6-10(11)17-12(14-15-16-17)19-9-5-8-13/h3-4,6-7H,2,5,9H2,1H3
InChIKeyMVAIUWYSDIVWEL-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.07
Rot. Bonds6

About 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile

3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 29310629) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID29310629
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCCOc1ccccc1-n1nnnc1SCCC#N
InChIInChI=1S/C12H13N5OS/c1-2-18-11-7-4-3-6-10(11)17-12(14-15-16-17)19-9-5-8-13/h3-4,6-7H,2,5,9H2,1H3
InChIKeyMVAIUWYSDIVWEL-UHFFFAOYSA-N
XLogP2.07
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
CID 2614031
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160013
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
N-(3-cyanophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614143
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
1-(2-ethoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methylsulfanyl]tetrazole
CID 86801021
2-(1H-benzimidazol-2-yl)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 2613999
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile (CID 29310629) is 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile is CCOc1ccccc1-n1nnnc1SCCC#N.
What is the InChIKey of 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is MVAIUWYSDIVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-2-18-11-7-4-3-6-10(11)17-12(14-15-16-17)19-9-5-8-13/h3-4,6-7H,2,5,9H2,1H3.
What are the key properties of 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 275.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 29310629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).