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

C5H11N7 — CID 64874829

IUPAC1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESNN/C(N)=N/CCc1ncn[nH]1
InChIInChI=1S/C5H11N7/c6-5(11-7)8-2-1-4-9-3-10-12-4/h3H,1-2,7H2,(H3,6,8,11)(H,9,10,12)
InChIKeyZAMHKWWMRJCSFM-UHFFFAOYSA-N
MW169.19 g/mol
LogP-1.87
Rot. Bonds3

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

1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (PubChem CID 64874829) has the molecular formula C5H11N7 and a molecular weight of 169.19 g/mol. Its IUPAC name is 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
PubChem CID64874829
Molecular FormulaC5H11N7
Molecular Weight169.19 g/mol
Exact Mass169.11
IUPAC Name1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESNN/C(N)=N/CCc1ncn[nH]1
InChIInChI=1S/C5H11N7/c6-5(11-7)8-2-1-4-9-3-10-12-4/h3H,1-2,7H2,(H3,6,8,11)(H,9,10,12)
InChIKeyZAMHKWWMRJCSFM-UHFFFAOYSA-N
XLogP-1.87
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (CID 64874829) is 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is NN/C(N)=N/CCc1ncn[nH]1.
What is the InChIKey of 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The InChIKey is ZAMHKWWMRJCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N7/c6-5(11-7)8-2-1-4-9-3-10-12-4/h3H,1-2,7H2,(H3,6,8,11)(H,9,10,12).
What are the key properties of 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine has a molecular weight of 169.19 g/mol, XLogP of -1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 64874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).