2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

C22H26N4O2S — CID 9285308

IUPAC2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3)n(C)c2=S)c1
InChIInChI=1S/C22H26N4O2S/c1-24-21(16-8-5-4-6-9-16)23-26(22(24)29)15-25-13-7-10-19(25)18-14-17(27-2)11-12-20(18)28-3/h4-6,8-9,11-12,14,19H,7,10,13,15H2,1-3H3/t19-/m0/s1
InChIKeyFGXZGFNFTYSOMZ-IBGZPJMESA-N
MW410.54 g/mol
LogP4.43
Rot. Bonds6

About 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 9285308) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID9285308
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3)n(C)c2=S)c1
InChIInChI=1S/C22H26N4O2S/c1-24-21(16-8-5-4-6-9-16)23-26(22(24)29)15-25-13-7-10-19(25)18-14-17(27-2)11-12-20(18)28-3/h4-6,8-9,11-12,14,19H,7,10,13,15H2,1-3H3/t19-/m0/s1
InChIKeyFGXZGFNFTYSOMZ-IBGZPJMESA-N
XLogP4.43
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione
CID 26002322
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione
CID 9285392
3-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenylpyrazole
CID 47084712
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8832997

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 9285308) is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3)n(C)c2=S)c1.
What is the InChIKey of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is FGXZGFNFTYSOMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-24-21(16-8-5-4-6-9-16)23-26(22(24)29)15-25-13-7-10-19(25)18-14-17(27-2)11-12-20(18)28-3/h4-6,8-9,11-12,14,19H,7,10,13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 410.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).