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

C26H33N5O2S — CID 35712168

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)nnc1-c1ccccc1C
InChIInChI=1S/C26H33N5O2S/c1-4-31-25(23-9-6-5-8-20(23)2)27-28-26(31)34-19-24(32)30-15-7-14-29(16-17-30)18-21-10-12-22(33-3)13-11-21/h5-6,8-13H,4,7,14-19H2,1-3H3
InChIKeyGGJINMRUYSRKTF-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.11
Rot. Bonds8

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

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 35712168) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID35712168
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)nnc1-c1ccccc1C
InChIInChI=1S/C26H33N5O2S/c1-4-31-25(23-9-6-5-8-20(23)2)27-28-26(31)34-19-24(32)30-15-7-14-29(16-17-30)18-21-10-12-22(33-3)13-11-21/h5-6,8-13H,4,7,14-19H2,1-3H3
InChIKeyGGJINMRUYSRKTF-UHFFFAOYSA-N
XLogP4.11
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134049765
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55971186
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1150346
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55400920
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23831181
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
CID 55845938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 35712168) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is CCn1c(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GGJINMRUYSRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-4-31-25(23-9-6-5-8-20(23)2)27-28-26(31)34-19-24(32)30-15-7-14-29(16-17-30)18-21-10-12-22(33-3)13-11-21/h5-6,8-13H,4,7,14-19H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 479.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 35712168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).