5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C23H33N5OS — CID 126533997

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCNC3C2c2ccccc2)nnc1C1CCOCC1
InChIInChI=1S/C23H33N5OS/c1-27-22(18-9-13-29-14-10-18)25-26-23(27)30-15-5-12-28-16-19-8-11-24-20(19)21(28)17-6-3-2-4-7-17/h2-4,6-7,18-21,24H,5,8-16H2,1H3
InChIKeyFHRACWAARUAOOB-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.23
Rot. Bonds7

About 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 126533997) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID126533997
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCNC3C2c2ccccc2)nnc1C1CCOCC1
InChIInChI=1S/C23H33N5OS/c1-27-22(18-9-13-29-14-10-18)25-26-23(27)30-15-5-12-28-16-19-8-11-24-20(19)21(28)17-6-3-2-4-7-17/h2-4,6-7,18-21,24H,5,8-16H2,1H3
InChIKeyFHRACWAARUAOOB-UHFFFAOYSA-N
XLogP3.23
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
CID 121304612
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride
CID 121304611
(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
CID 126570455
4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 126534010
4-[5-[3-[(3aS,6aS)-6-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methyl-1H-pyridin-2-one
CID 126533756
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
(2S,3R)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;(2R,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 161351331
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane
CID 142738330
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
(2S,3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane
CID 121304691
1-[2-methoxy-5-[(5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
CID 69367974

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 126533997) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCNC3C2c2ccccc2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is FHRACWAARUAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-27-22(18-9-13-29-14-10-18)25-26-23(27)30-15-5-12-28-16-19-8-11-24-20(19)21(28)17-6-3-2-4-7-17/h2-4,6-7,18-21,24H,5,8-16H2,1H3.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 427.62 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).