3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine

C22H27N5O3S2 — CID 69432370

IUPAC3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
SMILESCOc1ccc(CSC2CC(Cn3nnc(-c4ccccc4)c3N)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C22H27N5O3S2/c1-30-19-10-8-16(9-11-19)15-31-20-12-18(27(14-20)32(2,28)29)13-26-22(23)21(24-25-26)17-6-4-3-5-7-17/h3-11,18,20H,12-15,23H2,1-2H3
InChIKeyVMNKLCKWPAPQRT-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.87
Rot. Bonds8

About 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine

3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine (PubChem CID 69432370) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine.

Molecular Properties

Compound Name3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
PubChem CID69432370
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
SMILESCOc1ccc(CSC2CC(Cn3nnc(-c4ccccc4)c3N)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C22H27N5O3S2/c1-30-19-10-8-16(9-11-19)15-31-20-12-18(27(14-20)32(2,28)29)13-26-22(23)21(24-25-26)17-6-4-3-5-7-17/h3-11,18,20H,12-15,23H2,1-2H3
InChIKeyVMNKLCKWPAPQRT-UHFFFAOYSA-N
XLogP2.87
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine 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-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 69428632
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
CID 15077387
benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
CID 70001499
5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 54570242
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine?
The IUPAC name of 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine (CID 69432370) is 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine.
What is the SMILES notation for 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine?
The canonical SMILES for 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine is COc1ccc(CSC2CC(Cn3nnc(-c4ccccc4)c3N)N(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine?
The InChIKey is VMNKLCKWPAPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-30-19-10-8-16(9-11-19)15-31-20-12-18(27(14-20)32(2,28)29)13-26-22(23)21(24-25-26)17-6-4-3-5-7-17/h3-11,18,20H,12-15,23H2,1-2H3.
What are the key properties of 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine?
3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine has a molecular weight of 473.62 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine is sourced from PubChem (CID 69432370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).