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

C6H4ClN5OS — CID 115000855

IUPAC2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Sc2cnnc(Cl)n2)o1
InChIInChI=1S/C6H4ClN5OS/c1-3-10-12-6(13-3)14-4-2-8-11-5(7)9-4/h2H,1H3
InChIKeyHYQZRWHGBDAIBN-UHFFFAOYSA-N
MW229.65 g/mol
LogP1.37
Rot. Bonds2

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

2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 115000855) has the molecular formula C6H4ClN5OS and a molecular weight of 229.65 g/mol. Its IUPAC name is 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
PubChem CID115000855
Molecular FormulaC6H4ClN5OS
Molecular Weight229.65 g/mol
Exact Mass228.98
IUPAC Name2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Sc2cnnc(Cl)n2)o1
InChIInChI=1S/C6H4ClN5OS/c1-3-10-12-6(13-3)14-4-2-8-11-5(7)9-4/h2H,1H3
InChIKeyHYQZRWHGBDAIBN-UHFFFAOYSA-N
XLogP1.37
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole (CID 115000855) is 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(Sc2cnnc(Cl)n2)o1.
What is the InChIKey of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is HYQZRWHGBDAIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN5OS/c1-3-10-12-6(13-3)14-4-2-8-11-5(7)9-4/h2H,1H3.
What are the key properties of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole?
2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 229.65 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 115000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).