2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

C26H21ClN4OS — CID 4988401

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4OS/c1-2-31-25(18-12-14-19(27)15-13-18)29-30-26(31)33-24(17-8-4-3-5-9-17)23(32)21-16-28-22-11-7-6-10-20(21)22/h3-16,24,28H,2H2,1H3
InChIKeyLFDOLVONUBHVNO-UHFFFAOYSA-N
MW473.00 g/mol
LogP6.82
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 4988401) has the molecular formula C26H21ClN4OS and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID4988401
Molecular FormulaC26H21ClN4OS
Molecular Weight473.00 g/mol
Exact Mass472.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4OS/c1-2-31-25(18-12-14-19(27)15-13-18)29-30-26(31)33-24(17-8-4-3-5-9-17)23(32)21-16-28-22-11-7-6-10-20(21)22/h3-16,24,28H,2H2,1H3
InChIKeyLFDOLVONUBHVNO-UHFFFAOYSA-N
XLogP6.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624016
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
(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
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40810601
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 24579103
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (CID 4988401) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is CCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is LFDOLVONUBHVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS/c1-2-31-25(18-12-14-19(27)15-13-18)29-30-26(31)33-24(17-8-4-3-5-9-17)23(32)21-16-28-22-11-7-6-10-20(21)22/h3-16,24,28H,2H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 473.00 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 4988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).