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

C19H22ClIN6 — CID 111793351

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C19H21ClN6.HI/c1-21-19(22-10-9-14-5-7-17(20)8-6-14)23-12-15-3-2-4-16(11-15)18-24-13-25-26-18;/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyXCHWNOVXEZIIBN-UHFFFAOYSA-N
MW496.78 g/mol
LogP3.65
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111793351) has the molecular formula C19H22ClIN6 and a molecular weight of 496.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111793351
Molecular FormulaC19H22ClIN6
Molecular Weight496.78 g/mol
Exact Mass496.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C19H21ClN6.HI/c1-21-19(22-10-9-14-5-7-17(20)8-6-14)23-12-15-3-2-4-16(11-15)18-24-13-25-26-18;/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyXCHWNOVXEZIIBN-UHFFFAOYSA-N
XLogP3.65
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.78
LogP ≤ 53.65
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793901
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797418
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111793351) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(Cl)cc1)NCc1cccc(-c2ncn[nH]2)c1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XCHWNOVXEZIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6.HI/c1-21-19(22-10-9-14-5-7-17(20)8-6-14)23-12-15-3-2-4-16(11-15)18-24-13-25-26-18;/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23)(H,24,25,26);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111793351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).