1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H25ClN6O2S — CID 155967965

IUPAC1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2CCCC2c2ncc(-c3ccccc3Cl)[nH]2)cc1
InChIInChI=1S/C25H25ClN6O2S/c1-16-29-30-25(32(16)17-9-11-18(34-2)12-10-17)35-15-23(33)31-13-5-8-22(31)24-27-14-21(28-24)19-6-3-4-7-20(19)26/h3-4,6-7,9-12,14,22H,5,8,13,15H2,1-2H3,(H,27,28)
InChIKeyVEWMRYDVKOVFPH-UHFFFAOYSA-N
MW509.04 g/mol
LogP5.08
Rot. Bonds7

About 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 155967965) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID155967965
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2CCCC2c2ncc(-c3ccccc3Cl)[nH]2)cc1
InChIInChI=1S/C25H25ClN6O2S/c1-16-29-30-25(32(16)17-9-11-18(34-2)12-10-17)35-15-23(33)31-13-5-8-22(31)24-27-14-21(28-24)19-6-3-4-7-20(19)26/h3-4,6-7,9-12,14,22H,5,8,13,15H2,1-2H3,(H,27,28)
InChIKeyVEWMRYDVKOVFPH-UHFFFAOYSA-N
XLogP5.08
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112775288
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
2-(4-methoxyphenyl)-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124955488
2-(4-methoxyphenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110104413
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
1-[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-methylpiperidine-4-carboxamide
CID 43064080
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43008117
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 155967965) is 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(C)nnc2SCC(=O)N2CCCC2c2ncc(-c3ccccc3Cl)[nH]2)cc1.
What is the InChIKey of 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VEWMRYDVKOVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-16-29-30-25(32(16)17-9-11-18(34-2)12-10-17)35-15-23(33)31-13-5-8-22(31)24-27-14-21(28-24)19-6-3-4-7-20(19)26/h3-4,6-7,9-12,14,22H,5,8,13,15H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 509.04 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 155967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).