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

C18H20N6 — CID 111065992

IUPAC1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESN/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H20N6/c19-18(20-12-11-15-7-3-1-4-8-15)21-13-17-23-22-14-24(17)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H3,19,20,21)
InChIKeyAPNWIJRJZNIZSC-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.91
Rot. Bonds6

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

1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111065992) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111065992
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESN/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H20N6/c19-18(20-12-11-15-7-3-1-4-8-15)21-13-17-23-22-14-24(17)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H3,19,20,21)
InChIKeyAPNWIJRJZNIZSC-UHFFFAOYSA-N
XLogP1.91
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.91
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-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065997
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066052
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066051
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111246167
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066013
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071760
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111039232

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111065992) is 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is N/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is APNWIJRJZNIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c19-18(20-12-11-15-7-3-1-4-8-15)21-13-17-23-22-14-24(17)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H3,19,20,21).
What are the key properties of 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111065992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).