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

C9H10ClN5OS2 — CID 62866872

IUPAC2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCCOc1nc(Cl)nc(Sc2nnc(C)s2)n1
InChIInChI=1S/C9H10ClN5OS2/c1-3-4-16-7-11-6(10)12-8(13-7)18-9-15-14-5(2)17-9/h3-4H2,1-2H3
InChIKeyRNWNNWJGEPASDO-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.62
Rot. Bonds5

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

2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 62866872) has the molecular formula C9H10ClN5OS2 and a molecular weight of 303.80 g/mol. Its IUPAC name is 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID62866872
Molecular FormulaC9H10ClN5OS2
Molecular Weight303.80 g/mol
Exact Mass303.00
IUPAC Name2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCCOc1nc(Cl)nc(Sc2nnc(C)s2)n1
InChIInChI=1S/C9H10ClN5OS2/c1-3-4-16-7-11-6(10)12-8(13-7)18-9-15-14-5(2)17-9/h3-4H2,1-2H3
InChIKeyRNWNNWJGEPASDO-UHFFFAOYSA-N
XLogP2.62
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole (CID 62866872) is 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole is CCCOc1nc(Cl)nc(Sc2nnc(C)s2)n1.
What is the InChIKey of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is RNWNNWJGEPASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5OS2/c1-3-4-16-7-11-6(10)12-8(13-7)18-9-15-14-5(2)17-9/h3-4H2,1-2H3.
What are the key properties of 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 303.80 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 62866872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).