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

C18H18Cl2N6 — CID 111066072

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/Cc1nncn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6/c1-12(15-8-7-13(19)9-16(15)20)24-18(21)22-10-17-25-23-11-26(17)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H3,21,22,24)
InChIKeyGRZWUROEKOXDMQ-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.74
Rot. Bonds5

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111066072) has the molecular formula C18H18Cl2N6 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111066072
Molecular FormulaC18H18Cl2N6
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/Cc1nncn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6/c1-12(15-8-7-13(19)9-16(15)20)24-18(21)22-10-17-25-23-11-26(17)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H3,21,22,24)
InChIKeyGRZWUROEKOXDMQ-UHFFFAOYSA-N
XLogP3.74
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.74
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-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031706
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 111911528
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072699
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111066072) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CC(N/C(N)=N/Cc1nncn1-c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is GRZWUROEKOXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6/c1-12(15-8-7-13(19)9-16(15)20)24-18(21)22-10-17-25-23-11-26(17)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H3,21,22,24).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 389.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111066072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).