3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

C31H28N4O2S2 — CID 3623837

IUPAC3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESO=S(=O)(c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C31H28N4O2S2/c36-39(37,34-21-10-11-22-34)28-20-12-17-26(23-28)30-32-33-31(35(30)27-18-8-3-9-19-27)38-29(24-13-4-1-5-14-24)25-15-6-2-7-16-25/h1-9,12-20,23,29H,10-11,21-22H2
InChIKeyVDPWGQQBZXBRCZ-UHFFFAOYSA-N
MW552.73 g/mol
LogP6.60
Rot. Bonds8

About 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (PubChem CID 3623837) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
PubChem CID3623837
Molecular FormulaC31H28N4O2S2
Molecular Weight552.73 g/mol
Exact Mass552.17
IUPAC Name3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESO=S(=O)(c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C31H28N4O2S2/c36-39(37,34-21-10-11-22-34)28-20-12-17-26(23-28)30-32-33-31(35(30)27-18-8-3-9-19-27)38-29(24-13-4-1-5-14-24)25-15-6-2-7-16-25/h1-9,12-20,23,29H,10-11,21-22H2
InChIKeyVDPWGQQBZXBRCZ-UHFFFAOYSA-N
XLogP6.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40937998
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2374623
N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23964509

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (CID 3623837) is 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is O=S(=O)(c1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1)N1CCCC1.
What is the InChIKey of 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is VDPWGQQBZXBRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c36-39(37,34-21-10-11-22-34)28-20-12-17-26(23-28)30-32-33-31(35(30)27-18-8-3-9-19-27)38-29(24-13-4-1-5-14-24)25-15-6-2-7-16-25/h1-9,12-20,23,29H,10-11,21-22H2.
What are the key properties of 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 552.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3623837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).