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

C19H26N8 — CID 111698404

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H26N8/c1-3-18-25-23-15-26(18)12-11-22-19(20-2)21-10-9-16-13-24-27(14-16)17-7-5-4-6-8-17/h4-8,13-15H,3,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyYUCYWTWSTCZBAA-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.43
Rot. Bonds8

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111698404) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111698404
Molecular FormulaC19H26N8
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H26N8/c1-3-18-25-23-15-26(18)12-11-22-19(20-2)21-10-9-16-13-24-27(14-16)17-7-5-4-6-8-17/h4-8,13-15H,3,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyYUCYWTWSTCZBAA-UHFFFAOYSA-N
XLogP1.43
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111698404) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is CCc1nncn1CCN/C(=N\C)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is YUCYWTWSTCZBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-3-18-25-23-15-26(18)12-11-22-19(20-2)21-10-9-16-13-24-27(14-16)17-7-5-4-6-8-17/h4-8,13-15H,3,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).