2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H24N6 — CID 111002055

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NC(C)C(C)C
InChIInChI=1S/C16H24N6/c1-12(2)13(3)20-16(17-4)18-10-15-21-19-11-22(15)14-8-6-5-7-9-14/h5-9,11-13H,10H2,1-4H3,(H2,17,18,20)
InChIKeyQILFPMBHKXIOFG-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.98
Rot. Bonds5

About 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111002055) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111002055
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NC(C)C(C)C
InChIInChI=1S/C16H24N6/c1-12(2)13(3)20-16(17-4)18-10-15-21-19-11-22(15)14-8-6-5-7-9-14/h5-9,11-13H,10H2,1-4H3,(H2,17,18,20)
InChIKeyQILFPMBHKXIOFG-UHFFFAOYSA-N
XLogP1.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
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'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110999308
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111403441
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111256741
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390237

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111002055) is 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1nncn1-c1ccccc1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is QILFPMBHKXIOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-12(2)13(3)20-16(17-4)18-10-15-21-19-11-22(15)14-8-6-5-7-9-14/h5-9,11-13H,10H2,1-4H3,(H2,17,18,20).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).