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

C8H8ClN5OS — CID 62882178

IUPAC3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)ncn2)n[nH]c1=O
InChIInChI=1S/C8H8ClN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyIRSHAYIXDZDPTK-UHFFFAOYSA-N
MW257.71 g/mol
LogP1.19
Rot. Bonds3

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

3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882178) has the molecular formula C8H8ClN5OS and a molecular weight of 257.71 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882178
Molecular FormulaC8H8ClN5OS
Molecular Weight257.71 g/mol
Exact Mass257.01
IUPAC Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)ncn2)n[nH]c1=O
InChIInChI=1S/C8H8ClN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyIRSHAYIXDZDPTK-UHFFFAOYSA-N
XLogP1.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 51.19
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882178) is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(Cl)ncn2)n[nH]c1=O.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IRSHAYIXDZDPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15).
What are the key properties of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(6-chloropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 257.71 g/mol, XLogP of 1.19, 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).