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

C25H20N4OS — CID 2454662

IUPAC(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
SMILESCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C25H20N4OS/c1-29-24(18-12-6-3-7-13-18)27-28-25(29)31-23(17-10-4-2-5-11-17)22(30)20-16-26-21-15-9-8-14-19(20)21/h2-16,23,26H,1H3/t23-/m0/s1
InChIKeyNDTUVWKZXDEWHL-QHCPKHFHSA-N
MW424.53 g/mol
LogP5.68
Rot. Bonds6

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

(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone (PubChem CID 2454662) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
PubChem CID2454662
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
SMILESCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C25H20N4OS/c1-29-24(18-12-6-3-7-13-18)27-28-25(29)31-23(17-10-4-2-5-11-17)22(30)20-16-26-21-15-9-8-14-19(20)21/h2-16,23,26H,1H3/t23-/m0/s1
InChIKeyNDTUVWKZXDEWHL-QHCPKHFHSA-N
XLogP5.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
(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
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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 5197176
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 40972497
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
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-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 40789603
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone (CID 2454662) is (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone is Cn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone?
The InChIKey is NDTUVWKZXDEWHL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-29-24(18-12-6-3-7-13-18)27-28-25(29)31-23(17-10-4-2-5-11-17)22(30)20-16-26-21-15-9-8-14-19(20)21/h2-16,23,26H,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone?
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone has a molecular weight of 424.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone is sourced from PubChem (CID 2454662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).