1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione

C18H21N5O2S — CID 1329086

IUPAC1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C18H21N5O2S/c24-16-10-11-17(25)22(16)14-8-6-13(7-9-14)12-26-18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2
InChIKeyCRPVEYJDZFFWTM-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione

1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 1329086) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
PubChem CID1329086
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C18H21N5O2S/c24-16-10-11-17(25)22(16)14-8-6-13(7-9-14)12-26-18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2
InChIKeyCRPVEYJDZFFWTM-UHFFFAOYSA-N
XLogP3.12
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39536267
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35363829
3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 37044918
2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
CID 35192052

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione (CID 1329086) is 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is CRPVEYJDZFFWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-16-10-11-17(25)22(16)14-8-6-13(7-9-14)12-26-18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2.
What are the key properties of 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 371.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1329086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).