(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C29H21N5OS — CID 25354706

IUPAC(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21N5OS/c35-26(24-19-31-25-14-8-7-13-23(24)25)27(20-9-3-1-4-10-20)36-29-33-32-28(21-15-17-30-18-16-21)34(29)22-11-5-2-6-12-22/h1-19,27,31H/t27-/m0/s1
InChIKeyIVWAKWGEFFZXFE-MHZLTWQESA-N
MW487.59 g/mol
LogP6.53
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 25354706) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID25354706
Molecular FormulaC29H21N5OS
Molecular Weight487.59 g/mol
Exact Mass487.15
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21N5OS/c35-26(24-19-31-25-14-8-7-13-23(24)25)27(20-9-3-1-4-10-20)36-29-33-32-28(21-15-17-30-18-16-21)34(29)22-11-5-2-6-12-22/h1-19,27,31H/t27-/m0/s1
InChIKeyIVWAKWGEFFZXFE-MHZLTWQESA-N
XLogP6.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4006173
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
(2S)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119404
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 42915336
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29461590

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 25354706) is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IVWAKWGEFFZXFE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H21N5OS/c35-26(24-19-31-25-14-8-7-13-23(24)25)27(20-9-3-1-4-10-20)36-29-33-32-28(21-15-17-30-18-16-21)34(29)22-11-5-2-6-12-22/h1-19,27,31H/t27-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 487.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 25354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).