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

C15H22N6 — CID 110945178

IUPAC1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1
InChIInChI=1S/C15H22N6/c1-4-12(2)19-15(16-3)17-10-14-20-18-11-21(14)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,16,17,19)
InChIKeyNNCCEPZQZKMSFY-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.73
Rot. Bonds5

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

1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 110945178) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID110945178
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1
InChIInChI=1S/C15H22N6/c1-4-12(2)19-15(16-3)17-10-14-20-18-11-21(14)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,16,17,19)
InChIKeyNNCCEPZQZKMSFY-UHFFFAOYSA-N
XLogP1.73
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.73
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

2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
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
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
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
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111935160
2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111256741
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111682194

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 110945178) is 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is NNCCEPZQZKMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-4-12(2)19-15(16-3)17-10-14-20-18-11-21(14)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 286.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 110945178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).