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

C11H14ClN5OS — CID 63733528

IUPAC3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C11H14ClN5OS/c1-4-5-17-10(18)15-16-11(17)19-9-6(2)8(12)13-7(3)14-9/h4-5H2,1-3H3,(H,15,18)
InChIKeyBKYQRVOBZVXWKL-UHFFFAOYSA-N
MW299.79 g/mol
LogP2.19
Rot. Bonds4

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

3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63733528) 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-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63733528
Molecular FormulaC11H14ClN5OS
Molecular Weight299.79 g/mol
Exact Mass299.06
IUPAC Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C11H14ClN5OS/c1-4-5-17-10(18)15-16-11(17)19-9-6(2)8(12)13-7(3)14-9/h4-5H2,1-3H3,(H,15,18)
InChIKeyBKYQRVOBZVXWKL-UHFFFAOYSA-N
XLogP2.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 52.19
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63733528) is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(C)nc(Cl)c2C)n[nH]c1=O.
What is the InChIKey of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BKYQRVOBZVXWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5OS/c1-4-5-17-10(18)15-16-11(17)19-9-6(2)8(12)13-7(3)14-9/h4-5H2,1-3H3,(H,15,18).
What are the key properties of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 299.79 g/mol, XLogP of 2.19, 4 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).