4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C9H7Cl2N5OS — CID 79632743

IUPAC4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2nc(Cl)ncc2Cl)n1C1CC1
InChIInChI=1S/C9H7Cl2N5OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)
InChIKeyOIYAMUGXWNOTSX-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.15
Rot. Bonds3

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

4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 79632743) has the molecular formula C9H7Cl2N5OS and a molecular weight of 304.16 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID79632743
Molecular FormulaC9H7Cl2N5OS
Molecular Weight304.16 g/mol
Exact Mass302.97
IUPAC Name4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2nc(Cl)ncc2Cl)n1C1CC1
InChIInChI=1S/C9H7Cl2N5OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)
InChIKeyOIYAMUGXWNOTSX-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 79632743) is 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2nc(Cl)ncc2Cl)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is OIYAMUGXWNOTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17).
What are the key properties of 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79632743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).