tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H28IN7O2 — CID 111066049

IUPACtert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nncn2-c2ccccc2)CC1.I
InChIInChI=1S/C19H27N7O2.HI/c1-19(2,3)28-18(27)25-11-9-24(10-12-25)17(20)21-13-16-23-22-14-26(16)15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,20,21);1H
InChIKeyNOTGSJCUQIUHOR-UHFFFAOYSA-N
MW513.38 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111066049) has the molecular formula C19H28IN7O2 and a molecular weight of 513.38 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111066049
Molecular FormulaC19H28IN7O2
Molecular Weight513.38 g/mol
Exact Mass513.13
IUPAC Nametert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nncn2-c2ccccc2)CC1.I
InChIInChI=1S/C19H27N7O2.HI/c1-19(2,3)28-18(27)25-11-9-24(10-12-25)17(20)21-13-16-23-22-14-26(16)15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,20,21);1H
InChIKeyNOTGSJCUQIUHOR-UHFFFAOYSA-N
XLogP2.25
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111066049) is tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nncn2-c2ccccc2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NOTGSJCUQIUHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.HI/c1-19(2,3)28-18(27)25-11-9-24(10-12-25)17(20)21-13-16-23-22-14-26(16)15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,20,21);1H.
What are the key properties of tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111066049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).