2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C26H25N5O2S — CID 24602535

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C26H25N5O2S/c32-23(20-16-22(27-17-20)25(33)30-13-7-8-14-30)18-34-26-29-28-24(15-19-9-3-1-4-10-19)31(26)21-11-5-2-6-12-21/h1-6,9-12,16-17,27H,7-8,13-15,18H2
InChIKeyATCRKYTWSXXVEV-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.40
Rot. Bonds8

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 24602535) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID24602535
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C26H25N5O2S/c32-23(20-16-22(27-17-20)25(33)30-13-7-8-14-30)18-34-26-29-28-24(15-19-9-3-1-4-10-19)31(26)21-11-5-2-6-12-21/h1-6,9-12,16-17,27H,7-8,13-15,18H2
InChIKeyATCRKYTWSXXVEV-UHFFFAOYSA-N
XLogP4.40
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17405936
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
6-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4620191
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 42411723
3-(3-hydroxypropyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one
CID 24523632
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9250313
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 3140112
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 24602535) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is ATCRKYTWSXXVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-23(20-16-22(27-17-20)25(33)30-13-7-8-14-30)18-34-26-29-28-24(15-19-9-3-1-4-10-19)31(26)21-11-5-2-6-12-21/h1-6,9-12,16-17,27H,7-8,13-15,18H2.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 471.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 24602535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).