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

C22H26N4O2S — CID 40686773

IUPAC2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@@H]2CCCN2Cn2nc(C)n(-c3ccccc3)c2=S)c(OC)c1
InChIInChI=1S/C22H26N4O2S/c1-16-23-25(22(29)26(16)17-8-5-4-6-9-17)15-24-13-7-10-20(24)19-12-11-18(27-2)14-21(19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1
InChIKeyIYEQNVYCKHKVHP-FQEVSTJZSA-N
MW410.54 g/mol
LogP4.52
Rot. Bonds6

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

2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 40686773) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID40686773
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@@H]2CCCN2Cn2nc(C)n(-c3ccccc3)c2=S)c(OC)c1
InChIInChI=1S/C22H26N4O2S/c1-16-23-25(22(29)26(16)17-8-5-4-6-9-17)15-24-13-7-10-20(24)19-12-11-18(27-2)14-21(19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1
InChIKeyIYEQNVYCKHKVHP-FQEVSTJZSA-N
XLogP4.52
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 ≤ 54.52
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-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 24505359
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285560
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
CID 8854676

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 40686773) is 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is COc1ccc([C@@H]2CCCN2Cn2nc(C)n(-c3ccccc3)c2=S)c(OC)c1.
What is the InChIKey of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is IYEQNVYCKHKVHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16-23-25(22(29)26(16)17-8-5-4-6-9-17)15-24-13-7-10-20(24)19-12-11-18(27-2)14-21(19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 410.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 40686773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).