1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H27N5OS — CID 78845554

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C19H27N5OS/c1-15(2)16-5-7-17(8-6-16)24-14-20-21-19(24)26-13-18(25)23-10-4-9-22(3)11-12-23/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyOWDOJBVDLCTPSB-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.65
Rot. Bonds5

About 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78845554) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78845554
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C19H27N5OS/c1-15(2)16-5-7-17(8-6-16)24-14-20-21-19(24)26-13-18(25)23-10-4-9-22(3)11-12-23/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyOWDOJBVDLCTPSB-UHFFFAOYSA-N
XLogP2.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 49070629
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814722
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42944829
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46643291
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78845554) is 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OWDOJBVDLCTPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-15(2)16-5-7-17(8-6-16)24-14-20-21-19(24)26-13-18(25)23-10-4-9-22(3)11-12-23/h5-8,14-15H,4,9-13H2,1-3H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 373.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78845554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).