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

C11H12ClN5OS — CID 63733120

IUPAC3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C11H12ClN5OS/c1-5-8(12)13-6(2)14-9(5)19-11-16-15-10(18)17(11)7-3-4-7/h7H,3-4H2,1-2H3,(H,15,18)
InChIKeyCFRSBEJDEAWBRQ-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.12
Rot. Bonds3

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

3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 63733120) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID63733120
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C11H12ClN5OS/c1-5-8(12)13-6(2)14-9(5)19-11-16-15-10(18)17(11)7-3-4-7/h7H,3-4H2,1-2H3,(H,15,18)
InChIKeyCFRSBEJDEAWBRQ-UHFFFAOYSA-N
XLogP2.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 63733120) is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is CFRSBEJDEAWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c1-5-8(12)13-6(2)14-9(5)19-11-16-15-10(18)17(11)7-3-4-7/h7H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.77 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63733120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).