1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

C11H14N6 — CID 114168040

IUPAC1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESCC(/N=C(\N)Nc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H14N6/c1-8(10-13-7-14-17-10)15-11(12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H3,12,15,16)(H,13,14,17)
InChIKeyXIWVFXFPYJIBIH-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.29
Rot. Bonds3

About 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (PubChem CID 114168040) has the molecular formula C11H14N6 and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
PubChem CID114168040
Molecular FormulaC11H14N6
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESCC(/N=C(\N)Nc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H14N6/c1-8(10-13-7-14-17-10)15-11(12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H3,12,15,16)(H,13,14,17)
InChIKeyXIWVFXFPYJIBIH-UHFFFAOYSA-N
XLogP1.29
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
1-phenyl-2-[1-(1H-pyrazol-4-yl)ethyl]guanidine
CID 114159092
1-phenyl-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64529402
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
2-[1-(furan-2-yl)ethyl]-1-phenylguanidine
CID 55064252
2-(4-methylpentan-2-yl)-1-phenylguanidine
CID 62362763
1-phenyl-2-(1-phenylpropyl)guanidine
CID 20811726
1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 142035751
1-phenyl-2-(2,2,3-trimethylbutyl)guanidine
CID 105412944
2-(1-methoxypropan-2-yl)-1-phenylguanidine
CID 62364056
2-[1-(2,4-dichlorophenyl)ethyl]-1-phenylguanidine
CID 62363836
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (CID 114168040) is 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is CC(/N=C(\N)Nc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The InChIKey is XIWVFXFPYJIBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6/c1-8(10-13-7-14-17-10)15-11(12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H3,12,15,16)(H,13,14,17).
What are the key properties of 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine has a molecular weight of 230.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 114168040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).