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

C23H25N5OS — CID 30309363

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C)cc1
InChIInChI=1S/C23H25N5OS/c1-4-28(5-2)17-12-10-16(11-13-17)22-25-26-23(27(22)3)30-15-21(29)19-14-24-20-9-7-6-8-18(19)20/h6-14,24H,4-5,15H2,1-3H3
InChIKeyVBFOOHUPVARVNJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.78
Rot. Bonds8

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

2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 30309363) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID30309363
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C)cc1
InChIInChI=1S/C23H25N5OS/c1-4-28(5-2)17-12-10-16(11-13-17)22-25-26-23(27(22)3)30-15-21(29)19-14-24-20-9-7-6-8-18(19)20/h6-14,24H,4-5,15H2,1-3H3
InChIKeyVBFOOHUPVARVNJ-UHFFFAOYSA-N
XLogP4.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753339
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 55376033
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 34504974
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 3967516
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
(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-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 30309363) is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is VBFOOHUPVARVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-4-28(5-2)17-12-10-16(11-13-17)22-25-26-23(27(22)3)30-15-21(29)19-14-24-20-9-7-6-8-18(19)20/h6-14,24H,4-5,15H2,1-3H3.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 419.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 30309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).