2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C24H26N4O3S — CID 3173671

IUPAC2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1
InChIInChI=1S/C24H26N4O3S/c1-16-13-18-5-2-3-7-21(18)28(16)22(30)15-32-24-26-25-23(17-8-10-19(29)11-9-17)27(24)14-20-6-4-12-31-20/h2-3,5,7-11,16,20,29H,4,6,12-15H2,1H3
InChIKeyJLRGJIOWGBGJCY-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.90
Rot. Bonds6

About 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3173671) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3173671
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1
InChIInChI=1S/C24H26N4O3S/c1-16-13-18-5-2-3-7-21(18)28(16)22(30)15-32-24-26-25-23(17-8-10-19(29)11-9-17)27(24)14-20-6-4-12-31-20/h2-3,5,7-11,16,20,29H,4,6,12-15H2,1H3
InChIKeyJLRGJIOWGBGJCY-UHFFFAOYSA-N
XLogP3.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112776482
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 3186726
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 17440666
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 3173669
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112782641
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3313038
N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 3184597
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3173671) is 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is JLRGJIOWGBGJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-13-18-5-2-3-7-21(18)28(16)22(30)15-32-24-26-25-23(17-8-10-19(29)11-9-17)27(24)14-20-6-4-12-31-20/h2-3,5,7-11,16,20,29H,4,6,12-15H2,1H3.
What are the key properties of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 450.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).