5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

C25H25N5OS — CID 24563781

IUPAC5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nn(CN3CCCC3c3cccnc3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C25H25N5OS/c1-31-22-12-5-8-19(16-22)24-27-29(25(32)30(24)21-10-3-2-4-11-21)18-28-15-7-13-23(28)20-9-6-14-26-17-20/h2-6,8-12,14,16-17,23H,7,13,15,18H2,1H3
InChIKeyLIFIZVNBLWDQHC-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.27
Rot. Bonds6

About 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 24563781) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID24563781
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nn(CN3CCCC3c3cccnc3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C25H25N5OS/c1-31-22-12-5-8-19(16-22)24-27-29(25(32)30(24)21-10-3-2-4-11-21)18-28-15-7-13-23(28)20-9-6-14-26-17-20/h2-6,8-12,14,16-17,23H,7,13,15,18H2,1H3
InChIKeyLIFIZVNBLWDQHC-UHFFFAOYSA-N
XLogP5.27
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione 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

2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563755
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 24563715
5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline
CID 118916643
5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 24563808
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 40686903
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 24563781) is 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is COc1cccc(-c2nn(CN3CCCC3c3cccnc3)c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is LIFIZVNBLWDQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-31-22-12-5-8-19(16-22)24-27-29(25(32)30(24)21-10-3-2-4-11-21)18-28-15-7-13-23(28)20-9-6-14-26-17-20/h2-6,8-12,14,16-17,23H,7,13,15,18H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 443.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 24563781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).