2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

C22H26N4OS — CID 25410726

IUPAC2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@H]2CCCN2Cn2nc(C)n(-c3ccc(C)cc3)c2=S)cc1
InChIInChI=1S/C22H26N4OS/c1-16-6-10-19(11-7-16)26-17(2)23-25(22(26)28)15-24-14-4-5-21(24)18-8-12-20(27-3)13-9-18/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeySHUKZKXWCQEYGW-OAQYLSRUSA-N
MW394.54 g/mol
LogP4.82
Rot. Bonds5

About 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 25410726) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID25410726
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@H]2CCCN2Cn2nc(C)n(-c3ccc(C)cc3)c2=S)cc1
InChIInChI=1S/C22H26N4OS/c1-16-6-10-19(11-7-16)26-17(2)23-25(22(26)28)15-24-14-4-5-21(24)18-8-12-20(27-3)13-9-18/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeySHUKZKXWCQEYGW-OAQYLSRUSA-N
XLogP4.82
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9324696
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
CID 56824080
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione
CID 55860966
N-(2-methoxy-5-methylphenyl)-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51172175
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (CID 25410726) is 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is COc1ccc([C@H]2CCCN2Cn2nc(C)n(-c3ccc(C)cc3)c2=S)cc1.
What is the InChIKey of 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is SHUKZKXWCQEYGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-6-10-19(11-7-16)26-17(2)23-25(22(26)28)15-24-14-4-5-21(24)18-8-12-20(27-3)13-9-18/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 394.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25410726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).