1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H25IN6 — CID 111066013

IUPAC1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H24N6.HI/c1-3-15-9-8-10-16(4-2)19(15)24-20(21)22-13-18-25-23-14-26(18)17-11-6-5-7-12-17;/h5-12,14H,3-4,13H2,1-2H3,(H3,21,22,24);1H
InChIKeySQCCODDBSKJCTO-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.94
Rot. Bonds6

About 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111066013) has the molecular formula C20H25IN6 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111066013
Molecular FormulaC20H25IN6
Molecular Weight476.37 g/mol
Exact Mass476.12
IUPAC Name1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H24N6.HI/c1-3-15-9-8-10-16(4-2)19(15)24-20(21)22-13-18-25-23-14-26(18)17-11-6-5-7-12-17;/h5-12,14H,3-4,13H2,1-2H3,(H3,21,22,24);1H
InChIKeySQCCODDBSKJCTO-UHFFFAOYSA-N
XLogP3.94
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065272
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065997
2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111066023
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-(2,6-diethylphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111072658
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111066013) is 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1nncn1-c1ccccc1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is SQCCODDBSKJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6.HI/c1-3-15-9-8-10-16(4-2)19(15)24-20(21)22-13-18-25-23-14-26(18)17-11-6-5-7-12-17;/h5-12,14H,3-4,13H2,1-2H3,(H3,21,22,24);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).