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

C15H22ClIN6 — CID 111883164

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccccc1Cl.I
InChIInChI=1S/C15H21ClN6.HI/c1-3-17-15(19-10-14-21-20-11-22(14)2)18-9-8-12-6-4-5-7-13(12)16;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyNACUEGXJFMSJBX-UHFFFAOYSA-N
MW448.74 g/mol
LogP2.38
Rot. Bonds6

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

1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111883164) has the molecular formula C15H22ClIN6 and a molecular weight of 448.74 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111883164
Molecular FormulaC15H22ClIN6
Molecular Weight448.74 g/mol
Exact Mass448.06
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccccc1Cl.I
InChIInChI=1S/C15H21ClN6.HI/c1-3-17-15(19-10-14-21-20-11-22(14)2)18-9-8-12-6-4-5-7-13(12)16;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyNACUEGXJFMSJBX-UHFFFAOYSA-N
XLogP2.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 52.38
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-(2-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111361811
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111882258
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172534
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111888976
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175016
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111245934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111883164) is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NACUEGXJFMSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6.HI/c1-3-17-15(19-10-14-21-20-11-22(14)2)18-9-8-12-6-4-5-7-13(12)16;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111883164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).