5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

C8H11ClN8O — CID 146656531

IUPAC5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESNCCNc1nc(NCl)c(C(N)=O)c2nncn12
InChIInChI=1S/C8H11ClN8O/c9-15-6-4(5(11)18)7-16-13-3-17(7)8(14-6)12-2-1-10/h3,15H,1-2,10H2,(H2,11,18)(H,12,14)
InChIKeyMFNSVFBJUJECRI-UHFFFAOYSA-N
MW270.68 g/mol
LogP-0.84
Rot. Bonds5

About 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (PubChem CID 146656531) has the molecular formula C8H11ClN8O and a molecular weight of 270.68 g/mol. Its IUPAC name is 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
PubChem CID146656531
Molecular FormulaC8H11ClN8O
Molecular Weight270.68 g/mol
Exact Mass270.07
IUPAC Name5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESNCCNc1nc(NCl)c(C(N)=O)c2nncn12
InChIInChI=1S/C8H11ClN8O/c9-15-6-4(5(11)18)7-16-13-3-17(7)8(14-6)12-2-1-10/h3,15H,1-2,10H2,(H2,11,18)(H,12,14)
InChIKeyMFNSVFBJUJECRI-UHFFFAOYSA-N
XLogP-0.84
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (CID 146656531) is 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is NCCNc1nc(NCl)c(C(N)=O)c2nncn12.
What is the InChIKey of 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The InChIKey is MFNSVFBJUJECRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN8O/c9-15-6-4(5(11)18)7-16-13-3-17(7)8(14-6)12-2-1-10/h3,15H,1-2,10H2,(H2,11,18)(H,12,14).
What are the key properties of 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide has a molecular weight of 270.68 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylamino)-7-(chloroamino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 146656531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).