2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole

C9H9ClN4OS2 — CID 62866164

IUPAC2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole
SMILESCCCOc1nc(Cl)nc(Sc2nccs2)n1
InChIInChI=1S/C9H9ClN4OS2/c1-2-4-15-7-12-6(10)13-8(14-7)17-9-11-3-5-16-9/h3,5H,2,4H2,1H3
InChIKeyRYGGIIPAIAVHNR-UHFFFAOYSA-N
MW288.79 g/mol
LogP2.92
Rot. Bonds5

About 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole

2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole (PubChem CID 62866164) has the molecular formula C9H9ClN4OS2 and a molecular weight of 288.79 g/mol. Its IUPAC name is 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole
PubChem CID62866164
Molecular FormulaC9H9ClN4OS2
Molecular Weight288.79 g/mol
Exact Mass287.99
IUPAC Name2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole
SMILESCCCOc1nc(Cl)nc(Sc2nccs2)n1
InChIInChI=1S/C9H9ClN4OS2/c1-2-4-15-7-12-6(10)13-8(14-7)17-9-11-3-5-16-9/h3,5H,2,4H2,1H3
InChIKeyRYGGIIPAIAVHNR-UHFFFAOYSA-N
XLogP2.92
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole (CID 62866164) is 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole is CCCOc1nc(Cl)nc(Sc2nccs2)n1.
What is the InChIKey of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole?
The InChIKey is RYGGIIPAIAVHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS2/c1-2-4-15-7-12-6(10)13-8(14-7)17-9-11-3-5-16-9/h3,5H,2,4H2,1H3.
What are the key properties of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole?
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole has a molecular weight of 288.79 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 62866164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).