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

C9H8ClN5OS — CID 62883427

IUPAC3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(Cl)ncn2)n1C1CC1
InChIInChI=1S/C9H8ClN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyNNLLFVBDOIKQIH-UHFFFAOYSA-N
MW269.72 g/mol
LogP1.50
Rot. Bonds3

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

3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62883427) has the molecular formula C9H8ClN5OS and a molecular weight of 269.72 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62883427
Molecular FormulaC9H8ClN5OS
Molecular Weight269.72 g/mol
Exact Mass269.01
IUPAC Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(Cl)ncn2)n1C1CC1
InChIInChI=1S/C9H8ClN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyNNLLFVBDOIKQIH-UHFFFAOYSA-N
XLogP1.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.72
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62883427) is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2cc(Cl)ncn2)n1C1CC1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is NNLLFVBDOIKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16).
What are the key properties of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 269.72 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).