5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione

C26H26N4S — CID 40830160

IUPAC5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CC[C@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H26N4S/c31-26-29(20-28-17-16-23(19-28)22-12-6-2-7-13-22)27-25(18-21-10-4-1-5-11-21)30(26)24-14-8-3-9-15-24/h1-15,23H,16-20H2/t23-/m0/s1
InChIKeyYZOMUNVLYWOKIS-QHCPKHFHSA-N
MW426.59 g/mol
LogP5.44
Rot. Bonds6

About 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione

5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 40830160) has the molecular formula C26H26N4S and a molecular weight of 426.59 g/mol. Its IUPAC name is 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID40830160
Molecular FormulaC26H26N4S
Molecular Weight426.59 g/mol
Exact Mass426.19
IUPAC Name5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CC[C@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H26N4S/c31-26-29(20-28-17-16-23(19-28)22-12-6-2-7-13-22)27-25(18-21-10-4-1-5-11-21)30(26)24-14-8-3-9-15-24/h1-15,23H,16-20H2/t23-/m0/s1
InChIKeyYZOMUNVLYWOKIS-QHCPKHFHSA-N
XLogP5.44
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
CID 55860198
5-[(4-cyclohexylphenoxy)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 3983299
5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2901421
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17380309
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 55430242
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
CID 71705017
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 40830160) is 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione is S=c1n(CN2CC[C@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is YZOMUNVLYWOKIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4S/c31-26-29(20-28-17-16-23(19-28)22-12-6-2-7-13-22)27-25(18-21-10-4-1-5-11-21)30(26)24-14-8-3-9-15-24/h1-15,23H,16-20H2/t23-/m0/s1.
What are the key properties of 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 426.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 40830160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).