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

C21H29N5O2S2 — CID 71616361

IUPACtert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-16-5-7-17(8-6-16)13-26-14-18(22-23-26)15-30-20(29)25-11-9-24(10-12-25)19(27)28-21(2,3)4/h5-8,14H,9-13,15H2,1-4H3
InChIKeyIVYXCBVBLKBRMT-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.71
Rot. Bonds4

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

tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 71616361) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID71616361
Molecular FormulaC21H29N5O2S2
Molecular Weight447.63 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-16-5-7-17(8-6-16)13-26-14-18(22-23-26)15-30-20(29)25-11-9-24(10-12-25)19(27)28-21(2,3)4/h5-8,14H,9-13,15H2,1-4H3
InChIKeyIVYXCBVBLKBRMT-UHFFFAOYSA-N
XLogP3.71
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[(4-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 71616361) is tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1.
What is the InChIKey of tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is IVYXCBVBLKBRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-16-5-7-17(8-6-16)13-26-14-18(22-23-26)15-30-20(29)25-11-9-24(10-12-25)19(27)28-21(2,3)4/h5-8,14H,9-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 447.63 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 71616361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).