1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H20F3N5O — CID 111987359

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N5O/c1-11(2,3)9-19-8(20-21-9)7-18-10(16-4)17-6-5-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18)
InChIKeyYSYZOMSSLAVMPY-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.98
Rot. Bonds4

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111987359) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111987359
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N5O/c1-11(2,3)9-19-8(20-21-9)7-18-10(16-4)17-6-5-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18)
InChIKeyYSYZOMSSLAVMPY-UHFFFAOYSA-N
XLogP1.98
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine 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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111621311
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111621054
1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
CID 111621022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111621384
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111621305
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111621376
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111790977
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794337
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
CID 111793765
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378162

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111987359) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YSYZOMSSLAVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-11(2,3)9-19-8(20-21-9)7-18-10(16-4)17-6-5-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 307.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111987359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).