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

C11H14ClN5OS — CID 63733738

IUPAC3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H14ClN5OS/c1-5(2)17-10(18)15-16-11(17)19-9-6(3)8(12)13-7(4)14-9/h5H,1-4H3,(H,15,18)
InChIKeyOLJZXEKNHYSKAR-UHFFFAOYSA-N
MW299.79 g/mol
LogP2.36
Rot. Bonds3

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

3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 63733738) has the molecular formula C11H14ClN5OS and a molecular weight of 299.79 g/mol. Its IUPAC name is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID63733738
Molecular FormulaC11H14ClN5OS
Molecular Weight299.79 g/mol
Exact Mass299.06
IUPAC Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H14ClN5OS/c1-5(2)17-10(18)15-16-11(17)19-9-6(3)8(12)13-7(4)14-9/h5H,1-4H3,(H,15,18)
InChIKeyOLJZXEKNHYSKAR-UHFFFAOYSA-N
XLogP2.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 52.36
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-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 63733738) is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is OLJZXEKNHYSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5OS/c1-5(2)17-10(18)15-16-11(17)19-9-6(3)8(12)13-7(4)14-9/h5H,1-4H3,(H,15,18).
What are the key properties of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 299.79 g/mol, XLogP of 2.36, 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63733738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).