1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one

C14H14ClN5OS — CID 56786460

IUPAC1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESC=CCn1nnnc1SC1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H14ClN5OS/c1-2-8-20-14(16-17-18-20)22-12-7-9-19(13(12)21)11-6-4-3-5-10(11)15/h2-6,12H,1,7-9H2
InChIKeyTWNNDZNOZDYSGP-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.41
Rot. Bonds5

About 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one

1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one (PubChem CID 56786460) has the molecular formula C14H14ClN5OS and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
PubChem CID56786460
Molecular FormulaC14H14ClN5OS
Molecular Weight335.82 g/mol
Exact Mass335.06
IUPAC Name1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESC=CCn1nnnc1SC1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H14ClN5OS/c1-2-8-20-14(16-17-18-20)22-12-7-9-19(13(12)21)11-6-4-3-5-10(11)15/h2-6,12H,1,7-9H2
InChIKeyTWNNDZNOZDYSGP-UHFFFAOYSA-N
XLogP2.41
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one (CID 56786460) is 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one is C=CCn1nnnc1SC1CCN(c2ccccc2Cl)C1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The InChIKey is TWNNDZNOZDYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5OS/c1-2-8-20-14(16-17-18-20)22-12-7-9-19(13(12)21)11-6-4-3-5-10(11)15/h2-6,12H,1,7-9H2.
What are the key properties of 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one has a molecular weight of 335.82 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 56786460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).