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

C20H24N6O — CID 109408809

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C20H24N6O/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24)
InChIKeyFJVJMCVSRNXOTE-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.71
Rot. Bonds7

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 109408809) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID109408809
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C20H24N6O/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24)
InChIKeyFJVJMCVSRNXOTE-UHFFFAOYSA-N
XLogP1.71
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 109408809) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is FJVJMCVSRNXOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 364.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109408809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).