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

C18H26N6 — CID 111256741

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NC1CCC(C)CC1
InChIInChI=1S/C18H26N6/c1-14-8-10-15(11-9-14)22-18(19-2)20-12-17-23-21-13-24(17)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H2,19,20,22)
InChIKeyJVEIGVKICRKSGY-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.51
Rot. Bonds4

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

2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111256741) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111256741
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NC1CCC(C)CC1
InChIInChI=1S/C18H26N6/c1-14-8-10-15(11-9-14)22-18(19-2)20-12-17-23-21-13-24(17)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H2,19,20,22)
InChIKeyJVEIGVKICRKSGY-UHFFFAOYSA-N
XLogP2.51
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.51
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256113
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111852642
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111392198
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-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111256741) is 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1nncn1-c1ccccc1)NC1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is JVEIGVKICRKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-14-8-10-15(11-9-14)22-18(19-2)20-12-17-23-21-13-24(17)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 326.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111256741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).