ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate

C22H33N5O2S — CID 9279601

IUPACethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c(=S)n1C
InChIInChI=1S/C22H33N5O2S/c1-5-29-21(28)14-20-23-27(22(30)24(20)4)16-26-12-10-25(11-13-26)15-18-6-8-19(9-7-18)17(2)3/h6-9,17H,5,10-16H2,1-4H3
InChIKeyXJIQXTLZSQCZBH-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.96
Rot. Bonds8

About ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate (PubChem CID 9279601) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
PubChem CID9279601
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Nameethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c(=S)n1C
InChIInChI=1S/C22H33N5O2S/c1-5-29-21(28)14-20-23-27(22(30)24(20)4)16-26-12-10-25(11-13-26)15-18-6-8-19(9-7-18)17(2)3/h6-9,17H,5,10-16H2,1-4H3
InChIKeyXJIQXTLZSQCZBH-UHFFFAOYSA-N
XLogP2.96
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9279276
(4-bromophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9279184
5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate
CID 17174332
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1043111
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868203
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31009631
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 34273025
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate (CID 9279601) is ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nn(CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c(=S)n1C.
What is the InChIKey of ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The InChIKey is XJIQXTLZSQCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-5-29-21(28)14-20-23-27(22(30)24(20)4)16-26-12-10-25(11-13-26)15-18-6-8-19(9-7-18)17(2)3/h6-9,17H,5,10-16H2,1-4H3.
What are the key properties of ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate has a molecular weight of 431.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9279601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).