7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid

C10H6ClN3O2S — CID 122444366

IUPAC7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid
SMILESCc1[nH]nc2c(Cl)nc3c(C(=O)O)scc3c12
InChIInChI=1S/C10H6ClN3O2S/c1-3-5-4-2-17-8(10(15)16)6(4)12-9(11)7(5)14-13-3/h2H,1H3,(H,13,14)(H,15,16)
InChIKeyHKPMDQHUMDZAHX-UHFFFAOYSA-N
MW267.70 g/mol
LogP2.83
Rot. Bonds1

About 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid

7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid (PubChem CID 122444366) has the molecular formula C10H6ClN3O2S and a molecular weight of 267.70 g/mol. Its IUPAC name is 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid
PubChem CID122444366
Molecular FormulaC10H6ClN3O2S
Molecular Weight267.70 g/mol
Exact Mass266.99
IUPAC Name7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid
SMILESCc1[nH]nc2c(Cl)nc3c(C(=O)O)scc3c12
InChIInChI=1S/C10H6ClN3O2S/c1-3-5-4-2-17-8(10(15)16)6(4)12-9(11)7(5)14-13-3/h2H,1H3,(H,13,14)(H,15,16)
InChIKeyHKPMDQHUMDZAHX-UHFFFAOYSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid?
The IUPAC name of 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid (CID 122444366) is 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid.
What is the SMILES notation for 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid?
The canonical SMILES for 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid is Cc1[nH]nc2c(Cl)nc3c(C(=O)O)scc3c12.
What is the InChIKey of 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid?
The InChIKey is HKPMDQHUMDZAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O2S/c1-3-5-4-2-17-8(10(15)16)6(4)12-9(11)7(5)14-13-3/h2H,1H3,(H,13,14)(H,15,16).
What are the key properties of 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid?
7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid has a molecular weight of 267.70 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-11-thia-4,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,9-pentaene-10-carboxylic acid is sourced from PubChem (CID 122444366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).