3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C10H12ClN5OS — CID 55229903

IUPAC3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H12ClN5OS/c1-5(2)16-9(17)14-15-10(16)18-8-6(3)7(11)12-4-13-8/h4-5H,1-3H3,(H,14,17)
InChIKeyDDISVIPVKHNUOF-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.06
Rot. Bonds3

About 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55229903) has the molecular formula C10H12ClN5OS and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55229903
Molecular FormulaC10H12ClN5OS
Molecular Weight285.76 g/mol
Exact Mass285.05
IUPAC Name3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H12ClN5OS/c1-5(2)16-9(17)14-15-10(16)18-8-6(3)7(11)12-4-13-8/h4-5H,1-3H3,(H,14,17)
InChIKeyDDISVIPVKHNUOF-UHFFFAOYSA-N
XLogP2.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 79076420
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79076524
3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80891854
3-(6-chloropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 55129333
3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55144275
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55229713
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55229714
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55229902
3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882178
3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883076
3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883427
3-(6-chloropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898648

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55229903) is 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is DDISVIPVKHNUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5OS/c1-5(2)16-9(17)14-15-10(16)18-8-6(3)7(11)12-4-13-8/h4-5H,1-3H3,(H,14,17).
What are the key properties of 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 285.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55229903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).