3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H14N6O3S — CID 169344609

IUPAC3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(CS(=O)(=O)CCO)cc1)c1nn[nH]n1
InChIInChI=1S/C13H14N6O3S/c14-7-11(13-16-18-19-17-13)8-15-12-3-1-10(2-4-12)9-23(21,22)6-5-20/h1-4,8,15,20H,5-6,9H2,(H,16,17,18,19)
InChIKeyYEKZZOLGSQILHO-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.08
Rot. Bonds7

About 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344609) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344609
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(CS(=O)(=O)CCO)cc1)c1nn[nH]n1
InChIInChI=1S/C13H14N6O3S/c14-7-11(13-16-18-19-17-13)8-15-12-3-1-10(2-4-12)9-23(21,22)6-5-20/h1-4,8,15,20H,5-6,9H2,(H,16,17,18,19)
InChIKeyYEKZZOLGSQILHO-UHFFFAOYSA-N
XLogP0.08
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344609) is 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(CS(=O)(=O)CCO)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is YEKZZOLGSQILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c14-7-11(13-16-18-19-17-13)8-15-12-3-1-10(2-4-12)9-23(21,22)6-5-20/h1-4,8,15,20H,5-6,9H2,(H,16,17,18,19).
What are the key properties of 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 334.36 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).