1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine

C8H15N9 — CID 90667247

IUPAC1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H15N9/c1-11-7(14-5-9)12-3-2-4-13-8-15-6(10)16-17-8/h2-4H2,1H3,(H2,11,12,14)(H4,10,13,15,16,17)
InChIKeyZQODQNNRCUJZNL-UHFFFAOYSA-N
MW237.27 g/mol
LogP-1.17
Rot. Bonds5

About 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine

1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine (PubChem CID 90667247) has the molecular formula C8H15N9 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine
PubChem CID90667247
Molecular FormulaC8H15N9
Molecular Weight237.27 g/mol
Exact Mass237.15
IUPAC Name1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H15N9/c1-11-7(14-5-9)12-3-2-4-13-8-15-6(10)16-17-8/h2-4H2,1H3,(H2,11,12,14)(H4,10,13,15,16,17)
InChIKeyZQODQNNRCUJZNL-UHFFFAOYSA-N
XLogP-1.17
TPSA139.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine (CID 90667247) is 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCCNc1n[nH]c(N)n1.
What is the InChIKey of 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine?
The InChIKey is ZQODQNNRCUJZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N9/c1-11-7(14-5-9)12-3-2-4-13-8-15-6(10)16-17-8/h2-4H2,1H3,(H2,11,12,14)(H4,10,13,15,16,17).
What are the key properties of 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine?
1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine has a molecular weight of 237.27 g/mol, XLogP of -1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 90667247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).