1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C19H26N6 — CID 111793728

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C19H26N6/c1-20-19(21-11-10-15-6-3-2-4-7-15)22-13-16-8-5-9-17(12-16)18-23-14-24-25-18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H2,20,21,22)(H,23,24,25)
InChIKeyUFACEQUDUKFOEJ-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111793728) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111793728
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C19H26N6/c1-20-19(21-11-10-15-6-3-2-4-7-15)22-13-16-8-5-9-17(12-16)18-23-14-24-25-18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H2,20,21,22)(H,23,24,25)
InChIKeyUFACEQUDUKFOEJ-UHFFFAOYSA-N
XLogP3.03
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793351
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111792785
2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795392
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793715
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111793714
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111208688
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[2-(cyclohexen-1-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111208663
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111793728) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is UFACEQUDUKFOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-20-19(21-11-10-15-6-3-2-4-7-15)22-13-16-8-5-9-17(12-16)18-23-14-24-25-18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 338.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111793728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).