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

C13H16ClN5OS — CID 80970618

IUPAC3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C3CC3)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C13H16ClN5OS/c1-3-6-19-12(20)17-18-13(19)21-11-7(2)9(14)15-10(16-11)8-4-5-8/h8H,3-6H2,1-2H3,(H,17,20)
InChIKeyIHDFSISGDVAXGG-UHFFFAOYSA-N
MW325.83 g/mol
LogP2.76
Rot. Bonds5

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

3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80970618) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80970618
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C3CC3)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C13H16ClN5OS/c1-3-6-19-12(20)17-18-13(19)21-11-7(2)9(14)15-10(16-11)8-4-5-8/h8H,3-6H2,1-2H3,(H,17,20)
InChIKeyIHDFSISGDVAXGG-UHFFFAOYSA-N
XLogP2.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 52.76
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-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 80970618) is 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(C3CC3)nc(Cl)c2C)n[nH]c1=O.
What is the InChIKey of 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IHDFSISGDVAXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-3-6-19-12(20)17-18-13(19)21-11-7(2)9(14)15-10(16-11)8-4-5-8/h8H,3-6H2,1-2H3,(H,17,20).
What are the key properties of 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 325.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80970618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).