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

C19H21ClN6 — CID 111358154

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H21ClN6/c1-21-19(23-10-9-15-3-2-4-17(20)11-15)24-12-16-5-7-18(8-6-16)26-14-22-13-25-26/h2-8,11,13-14H,9-10,12H2,1H3,(H2,21,23,24)
InChIKeyKBWOVAIOMOUJQU-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.83
Rot. Bonds6

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111358154) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111358154
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H21ClN6/c1-21-19(23-10-9-15-3-2-4-17(20)11-15)24-12-16-5-7-18(8-6-16)26-14-22-13-25-26/h2-8,11,13-14H,9-10,12H2,1H3,(H2,21,23,24)
InChIKeyKBWOVAIOMOUJQU-UHFFFAOYSA-N
XLogP2.83
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.83
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111357952
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111720378
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111198016
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111209098
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111358154) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is KBWOVAIOMOUJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c1-21-19(23-10-9-15-3-2-4-17(20)11-15)24-12-16-5-7-18(8-6-16)26-14-22-13-25-26/h2-8,11,13-14H,9-10,12H2,1H3,(H2,21,23,24).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 368.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111358154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).