2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone

C24H24N4O3S — CID 112782837

IUPAC2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3cccn3C)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C24H24N4O3S/c1-4-31-19-12-10-18(11-13-19)28-23(17-7-5-8-20(15-17)30-3)25-26-24(28)32-16-22(29)21-9-6-14-27(21)2/h5-15H,4,16H2,1-3H3
InChIKeyQZNSBRTYPRERBB-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.66
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone

2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 112782837) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID112782837
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3cccn3C)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C24H24N4O3S/c1-4-31-19-12-10-18(11-13-19)28-23(17-7-5-8-20(15-17)30-3)25-26-24(28)32-16-22(29)21-9-6-14-27(21)2/h5-15H,4,16H2,1-3H3
InChIKeyQZNSBRTYPRERBB-UHFFFAOYSA-N
XLogP4.66
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
N-[2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16570298
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42972879
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7571326
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2086419
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782834
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
1-(3,4-dihydroxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1395706
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 24562143

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (CID 112782837) is 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is CCOc1ccc(-n2c(SCC(=O)c3cccn3C)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is QZNSBRTYPRERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-4-31-19-12-10-18(11-13-19)28-23(17-7-5-8-20(15-17)30-3)25-26-24(28)32-16-22(29)21-9-6-14-27(21)2/h5-15H,4,16H2,1-3H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 448.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 112782837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).