tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate

C18H25N5O2S — CID 59511242

IUPACtert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C18H25N5O2S/c1-18(2,3)25-17(24)22-12-10-21(11-13-22)16-19-15(26-4)20-23(16)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyKJTVIRLGQAEFOE-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate

tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate (PubChem CID 59511242) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
PubChem CID59511242
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Nametert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C18H25N5O2S/c1-18(2,3)25-17(24)22-12-10-21(11-13-22)16-19-15(26-4)20-23(16)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyKJTVIRLGQAEFOE-UHFFFAOYSA-N
XLogP3.05
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)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

tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[4-(4-methoxy-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)phenyl]piperazine-1-carboxylate
CID 67449422
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate (CID 59511242) is tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate?
The InChIKey is KJTVIRLGQAEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-18(2,3)25-17(24)22-12-10-21(11-13-22)16-19-15(26-4)20-23(16)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate has a molecular weight of 375.50 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59511242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).