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

C24H26IN7 — CID 111081543

IUPAC1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCCc1ccccn1
InChIInChI=1S/C24H25N7.HI/c25-24(28-14-12-22-6-3-4-13-27-22)29-15-21-5-1-2-7-23(21)20-10-8-19(9-11-20)16-31-18-26-17-30-31;/h1-11,13,17-18H,12,14-16H2,(H3,25,28,29);1H
InChIKeyBSYTVHOIPFMYQE-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.65
Rot. Bonds8

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

1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111081543) has the molecular formula C24H26IN7 and a molecular weight of 539.43 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111081543
Molecular FormulaC24H26IN7
Molecular Weight539.43 g/mol
Exact Mass539.13
IUPAC Name1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCCc1ccccn1
InChIInChI=1S/C24H25N7.HI/c25-24(28-14-12-22-6-3-4-13-27-22)29-15-21-5-1-2-7-23(21)20-10-8-19(9-11-20)16-31-18-26-17-30-31;/h1-11,13,17-18H,12,14-16H2,(H3,25,28,29);1H
InChIKeyBSYTVHOIPFMYQE-UHFFFAOYSA-N
XLogP3.65
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
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
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084836
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111052629
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 111081543) is 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCCc1ccccn1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BSYTVHOIPFMYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7.HI/c25-24(28-14-12-22-6-3-4-13-27-22)29-15-21-5-1-2-7-23(21)20-10-8-19(9-11-20)16-31-18-26-17-30-31;/h1-11,13,17-18H,12,14-16H2,(H3,25,28,29);1H.
What are the key properties of 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).