CID 87167842

C15H18AsN4 — CID 87167842

IUPAC—
SMILESC[As]C1CN(c2cnnc(NCc3ccccc3)c2)C1
InChIInChI=1S/C15H18AsN4/c1-16-13-10-20(11-13)14-7-15(19-18-9-14)17-8-12-5-3-2-4-6-12/h2-7,9,13H,8,10-11H2,1H3,(H,17,19)
InChIKeyWSYTWVXAOJJJRW-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.45
Rot. Bonds5

About CID 87167842

CID 87167842 (PubChem CID 87167842) has the molecular formula C15H18AsN4 and a molecular weight of 329.26 g/mol.

Molecular Properties

Compound NameCID 87167842
PubChem CID87167842
Molecular FormulaC15H18AsN4
Molecular Weight329.26 g/mol
Exact Mass329.07
IUPAC Name—
SMILESC[As]C1CN(c2cnnc(NCc3ccccc3)c2)C1
InChIInChI=1S/C15H18AsN4/c1-16-13-10-20(11-13)14-7-15(19-18-9-14)17-8-12-5-3-2-4-6-12/h2-7,9,13H,8,10-11H2,1H3,(H,17,19)
InChIKeyWSYTWVXAOJJJRW-UHFFFAOYSA-N
XLogP2.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87167842?
The IUPAC name of CID 87167842 (CID 87167842) is not available.
What is the SMILES notation for CID 87167842?
The canonical SMILES for CID 87167842 is C[As]C1CN(c2cnnc(NCc3ccccc3)c2)C1.
What is the InChIKey of CID 87167842?
The InChIKey is WSYTWVXAOJJJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18AsN4/c1-16-13-10-20(11-13)14-7-15(19-18-9-14)17-8-12-5-3-2-4-6-12/h2-7,9,13H,8,10-11H2,1H3,(H,17,19).
What are the key properties of CID 87167842?
CID 87167842 has a molecular weight of 329.26 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87167842 is sourced from PubChem (CID 87167842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).