tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

C20H26N6O4S2 — CID 72713320

IUPACtert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIInChI=1S/C20H26N6O4S2/c1-20(2,3)30-18(27)23-8-10-24(11-9-23)19(31)32-14-16-13-25(22-21-16)12-15-4-6-17(7-5-15)26(28)29/h4-7,13H,8-12,14H2,1-3H3
InChIKeyGGBZPLIZQMVNJS-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 72713320) has the molecular formula C20H26N6O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID72713320
Molecular FormulaC20H26N6O4S2
Molecular Weight478.60 g/mol
Exact Mass478.15
IUPAC Nametert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIInChI=1S/C20H26N6O4S2/c1-20(2,3)30-18(27)23-8-10-24(11-9-23)19(31)32-14-16-13-25(22-21-16)12-15-4-6-17(7-5-15)26(28)29/h4-7,13H,8-12,14H2,1-3H3
InChIKeyGGBZPLIZQMVNJS-UHFFFAOYSA-N
XLogP3.31
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 73055334
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 72713320) is tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is GGBZPLIZQMVNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S2/c1-20(2,3)30-18(27)23-8-10-24(11-9-23)19(31)32-14-16-13-25(22-21-16)12-15-4-6-17(7-5-15)26(28)29/h4-7,13H,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 72713320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).