3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one

C16H19N5OS — CID 71993083

IUPAC3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(SCc3nnnn3C3CC3)C2=O)cc1
InChIInChI=1S/C16H19N5OS/c1-11-2-4-12(5-3-11)20-9-8-14(16(20)22)23-10-15-17-18-19-21(15)13-6-7-13/h2-5,13-14H,6-10H2,1H3
InChIKeyMXXMLNUBTSHGNN-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.36
Rot. Bonds5

About 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one

3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 71993083) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID71993083
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(SCc3nnnn3C3CC3)C2=O)cc1
InChIInChI=1S/C16H19N5OS/c1-11-2-4-12(5-3-11)20-9-8-14(16(20)22)23-10-15-17-18-19-21(15)13-6-7-13/h2-5,13-14H,6-10H2,1H3
InChIKeyMXXMLNUBTSHGNN-UHFFFAOYSA-N
XLogP2.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 71993083) is 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CCC(SCc3nnnn3C3CC3)C2=O)cc1.
What is the InChIKey of 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is MXXMLNUBTSHGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-2-4-12(5-3-11)20-9-8-14(16(20)22)23-10-15-17-18-19-21(15)13-6-7-13/h2-5,13-14H,6-10H2,1H3.
What are the key properties of 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 71993083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).