3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C8H9ClN6O2S — CID 55129236

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)nc(OC)n2)n[nH]c1=O
InChIInChI=1S/C8H9ClN6O2S/c1-3-15-7(16)13-14-8(15)18-6-11-4(9)10-5(12-6)17-2/h3H2,1-2H3,(H,13,16)
InChIKeyXJQWICMNVGIKSK-UHFFFAOYSA-N
MW288.72 g/mol
LogP0.59
Rot. Bonds4

About 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55129236) has the molecular formula C8H9ClN6O2S and a molecular weight of 288.72 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55129236
Molecular FormulaC8H9ClN6O2S
Molecular Weight288.72 g/mol
Exact Mass288.02
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)nc(OC)n2)n[nH]c1=O
InChIInChI=1S/C8H9ClN6O2S/c1-3-15-7(16)13-14-8(15)18-6-11-4(9)10-5(12-6)17-2/h3H2,1-2H3,(H,13,16)
InChIKeyXJQWICMNVGIKSK-UHFFFAOYSA-N
XLogP0.59
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.72
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 55129236) is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(Cl)nc(OC)n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is XJQWICMNVGIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6O2S/c1-3-15-7(16)13-14-8(15)18-6-11-4(9)10-5(12-6)17-2/h3H2,1-2H3,(H,13,16).
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.72 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).