1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H30N4O2S — CID 16538097

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(C)n3-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C27H30N4O2S/c1-18-6-10-23(11-7-18)31-21(4)28-29-27(31)34-17-26(32)25-16-19(2)30(20(25)3)15-14-22-8-12-24(33-5)13-9-22/h6-13,16H,14-15,17H2,1-5H3
InChIKeyPHWWUGHAKXYLGN-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.53
Rot. Bonds9

About 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16538097) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16538097
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(C)n3-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C27H30N4O2S/c1-18-6-10-23(11-7-18)31-21(4)28-29-27(31)34-17-26(32)25-16-19(2)30(20(25)3)15-14-22-8-12-24(33-5)13-9-22/h6-13,16H,14-15,17H2,1-5H3
InChIKeyPHWWUGHAKXYLGN-UHFFFAOYSA-N
XLogP5.53
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4812112
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7888800
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897477
1-(2-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16538072
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145
ethyl N-[5-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602460
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55402629
1-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508359
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2086419
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543832

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16538097) is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(C)n3-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PHWWUGHAKXYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-18-6-10-23(11-7-18)31-21(4)28-29-27(31)34-17-26(32)25-16-19(2)30(20(25)3)15-14-22-8-12-24(33-5)13-9-22/h6-13,16H,14-15,17H2,1-5H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 474.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16538097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).