3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C8H9ClN4OS2 — CID 79770939

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cnc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C8H9ClN4OS2/c1-2-13-7(14)11-12-8(13)15-4-5-3-10-6(9)16-5/h3H,2,4H2,1H3,(H,11,14)
InChIKeyDSCDCBAMDKAZJO-UHFFFAOYSA-N
MW276.77 g/mol
LogP1.99
Rot. Bonds4

About 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 79770939) has the molecular formula C8H9ClN4OS2 and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID79770939
Molecular FormulaC8H9ClN4OS2
Molecular Weight276.77 g/mol
Exact Mass275.99
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cnc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C8H9ClN4OS2/c1-2-13-7(14)11-12-8(13)15-4-5-3-10-6(9)16-5/h3H,2,4H2,1H3,(H,11,14)
InChIKeyDSCDCBAMDKAZJO-UHFFFAOYSA-N
XLogP1.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 79770939) is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2cnc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DSCDCBAMDKAZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4OS2/c1-2-13-7(14)11-12-8(13)15-4-5-3-10-6(9)16-5/h3H,2,4H2,1H3,(H,11,14).
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 276.77 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79770939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).