1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one

C12H12ClN5OS — CID 56786416

IUPAC1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESCn1nnnc1SC1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C12H12ClN5OS/c1-17-12(14-15-16-17)20-10-6-7-18(11(10)19)9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3
InChIKeyPPFVZMHZVQDGOU-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.76
Rot. Bonds3

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

1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one (PubChem CID 56786416) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one
PubChem CID56786416
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC Name1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESCn1nnnc1SC1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C12H12ClN5OS/c1-17-12(14-15-16-17)20-10-6-7-18(11(10)19)9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3
InChIKeyPPFVZMHZVQDGOU-UHFFFAOYSA-N
XLogP1.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one (CID 56786416) is 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one is Cn1nnnc1SC1CCN(c2ccccc2Cl)C1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The InChIKey is PPFVZMHZVQDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-17-12(14-15-16-17)20-10-6-7-18(11(10)19)9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
1-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one has a molecular weight of 309.78 g/mol, XLogP of 1.76, 3 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-methyltetrazol-5-yl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 56786416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).