CID 172840413

C7H8N4NaOS — CID 172840413

IUPAC—
SMILESCSc1nc2[nH]c(=O)cc(C)n2n1.[Na]
InChIInChI=1S/C7H8N4OS.Na/c1-4-3-5(12)8-6-9-7(13-2)10-11(4)6;/h3H,1-2H3,(H,8,9,10,12);
InChIKeyWSHNWFGWNMNUEQ-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.07
Rot. Bonds1

About CID 172840413

CID 172840413 (PubChem CID 172840413) has the molecular formula C7H8N4NaOS and a molecular weight of 219.22 g/mol.

Molecular Properties

Compound NameCID 172840413
PubChem CID172840413
Molecular FormulaC7H8N4NaOS
Molecular Weight219.22 g/mol
Exact Mass219.03
IUPAC Name—
SMILESCSc1nc2[nH]c(=O)cc(C)n2n1.[Na]
InChIInChI=1S/C7H8N4OS.Na/c1-4-3-5(12)8-6-9-7(13-2)10-11(4)6;/h3H,1-2H3,(H,8,9,10,12);
InChIKeyWSHNWFGWNMNUEQ-UHFFFAOYSA-N
XLogP0.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 172840413?
The IUPAC name of CID 172840413 (CID 172840413) is not available.
What is the SMILES notation for CID 172840413?
The canonical SMILES for CID 172840413 is CSc1nc2[nH]c(=O)cc(C)n2n1.[Na].
What is the InChIKey of CID 172840413?
The InChIKey is WSHNWFGWNMNUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS.Na/c1-4-3-5(12)8-6-9-7(13-2)10-11(4)6;/h3H,1-2H3,(H,8,9,10,12);.
What are the key properties of CID 172840413?
CID 172840413 has a molecular weight of 219.22 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172840413 is sourced from PubChem (CID 172840413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).