4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one

C12H13N5OS — CID 168671745

IUPAC4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1-n1cnnn1
InChIInChI=1S/C12H13N5OS/c18-12-5-9(7-19)6-16(12)10-3-1-2-4-11(10)17-8-13-14-15-17/h1-4,8-9,19H,5-7H2
InChIKeyYJOHSIZHPZETCD-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.94
Rot. Bonds3

About 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one

4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 168671745) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
PubChem CID168671745
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1-n1cnnn1
InChIInChI=1S/C12H13N5OS/c18-12-5-9(7-19)6-16(12)10-3-1-2-4-11(10)17-8-13-14-15-17/h1-4,8-9,19H,5-7H2
InChIKeyYJOHSIZHPZETCD-UHFFFAOYSA-N
XLogP0.94
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one (CID 168671745) is 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one is O=C1CC(CS)CN1c1ccccc1-n1cnnn1.
What is the InChIKey of 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is YJOHSIZHPZETCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c18-12-5-9(7-19)6-16(12)10-3-1-2-4-11(10)17-8-13-14-15-17/h1-4,8-9,19H,5-7H2.
What are the key properties of 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 275.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168671745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).