ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate

C18H25N5O3S — CID 1043111

IUPACethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(COc3ccccc3)n(C)c2=S)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyJARVENCPUGHMGA-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 1043111) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
PubChem CID1043111
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(COc3ccccc3)n(C)c2=S)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyJARVENCPUGHMGA-UHFFFAOYSA-N
XLogP2.26
TPSA64.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate
CID 4228887
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679
5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17380309
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31009631
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
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 2349054
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CID 1043111) is ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2nc(COc3ccccc3)n(C)c2=S)CC1.
What is the InChIKey of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JARVENCPUGHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3.
What are the key properties of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).