CID 174458213

C4H7ClN4 — CID 174458213

IUPAC—
SMILESNCl.Nc1ccncn1
InChIInChI=1S/C4H5N3.ClH2N/c5-4-1-2-6-3-7-4;1-2/h1-3H,(H2,5,6,7);2H2
InChIKeyOKMPQBAXHLBQNK-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.16
Rot. Bonds

About CID 174458213

CID 174458213 (PubChem CID 174458213) has the molecular formula C4H7ClN4 and a molecular weight of 146.58 g/mol.

Molecular Properties

Compound NameCID 174458213
PubChem CID174458213
Molecular FormulaC4H7ClN4
Molecular Weight146.58 g/mol
Exact Mass146.04
IUPAC Name—
SMILESNCl.Nc1ccncn1
InChIInChI=1S/C4H5N3.ClH2N/c5-4-1-2-6-3-7-4;1-2/h1-3H,(H2,5,6,7);2H2
InChIKeyOKMPQBAXHLBQNK-UHFFFAOYSA-N
XLogP0.16
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 CID 174458213?
The IUPAC name of CID 174458213 (CID 174458213) is not available.
What is the SMILES notation for CID 174458213?
The canonical SMILES for CID 174458213 is NCl.Nc1ccncn1.
What is the InChIKey of CID 174458213?
The InChIKey is OKMPQBAXHLBQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3.ClH2N/c5-4-1-2-6-3-7-4;1-2/h1-3H,(H2,5,6,7);2H2.
What are the key properties of CID 174458213?
CID 174458213 has a molecular weight of 146.58 g/mol, XLogP of 0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174458213 is sourced from PubChem (CID 174458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).