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

C18H21IN6 — CID 111071760

IUPAC1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1ccccc1
InChIInChI=1S/C18H20N6.HI/c19-18(21-11-10-15-4-2-1-3-5-15)22-12-16-6-8-17(9-7-16)24-14-20-13-23-24;/h1-9,13-14H,10-12H2,(H3,19,21,22);1H
InChIKeyNJAZZIQQFUGLSQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.53
Rot. Bonds6

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

1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111071760) has the molecular formula C18H21IN6 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111071760
Molecular FormulaC18H21IN6
Molecular Weight448.31 g/mol
Exact Mass448.09
IUPAC Name1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1ccccc1
InChIInChI=1S/C18H20N6.HI/c19-18(21-11-10-15-4-2-1-3-5-15)22-12-16-6-8-17(9-7-16)24-14-20-13-23-24;/h1-9,13-14H,10-12H2,(H3,19,21,22);1H
InChIKeyNJAZZIQQFUGLSQ-UHFFFAOYSA-N
XLogP2.53
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.53
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-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111064066
1-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111357952
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111080441
2-[(6-chloro-3-pyridinyl)methyl]-1-(2-phenylethyl)guanidine
CID 111041913
1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111040842
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60945273

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111071760) is 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NJAZZIQQFUGLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6.HI/c19-18(21-11-10-15-4-2-1-3-5-15)22-12-16-6-8-17(9-7-16)24-14-20-13-23-24;/h1-9,13-14H,10-12H2,(H3,19,21,22);1H.
What are the key properties of 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111071760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).