1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

C21H27IN6 — CID 111081513

IUPAC1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1.I
InChIInChI=1S/C21H26N6.HI/c1-2-3-12-24-21(22)25-13-19-6-4-5-7-20(19)18-10-8-17(9-11-18)14-27-16-23-15-26-27;/h4-11,15-16H,2-3,12-14H2,1H3,(H3,22,24,25);1H
InChIKeyRDDKBNCQBVWKFK-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.82
Rot. Bonds8

About 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111081513) has the molecular formula C21H27IN6 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111081513
Molecular FormulaC21H27IN6
Molecular Weight490.39 g/mol
Exact Mass490.13
IUPAC Name1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1.I
InChIInChI=1S/C21H26N6.HI/c1-2-3-12-24-21(22)25-13-19-6-4-5-7-20(19)18-10-8-17(9-11-18)14-27-16-23-15-26-27;/h4-11,15-16H,2-3,12-14H2,1H3,(H3,22,24,25);1H
InChIKeyRDDKBNCQBVWKFK-UHFFFAOYSA-N
XLogP3.82
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide 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-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081543
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081545
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
CID 47071885
2-methyl-1-prop-2-enyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 110980057
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111606816
1-propyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038103

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 111081513) is 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1.I.
What is the InChIKey of 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RDDKBNCQBVWKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.HI/c1-2-3-12-24-21(22)25-13-19-6-4-5-7-20(19)18-10-8-17(9-11-18)14-27-16-23-15-26-27;/h4-11,15-16H,2-3,12-14H2,1H3,(H3,22,24,25);1H.
What are the key properties of 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).