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

C16H23ClN6 — CID 111705765

IUPAC1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN6/c1-3-18-16(20-11-15-21-12-22-23(15)2)19-10-4-5-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyBECXTTZHJILHHV-UHFFFAOYSA-N
MW334.86 g/mol
LogP2.16
Rot. Bonds7

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

1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705765) has the molecular formula C16H23ClN6 and a molecular weight of 334.86 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705765
Molecular FormulaC16H23ClN6
Molecular Weight334.86 g/mol
Exact Mass334.17
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN6/c1-3-18-16(20-11-15-21-12-22-23(15)2)19-10-4-5-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyBECXTTZHJILHHV-UHFFFAOYSA-N
XLogP2.16
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707041
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111706809
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705765) is 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is BECXTTZHJILHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6/c1-3-18-16(20-11-15-21-12-22-23(15)2)19-10-4-5-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 334.86 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).