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

C9H9ClN4OS2 — CID 79770940

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cnc(Cl)s2)n1C1CC1
InChIInChI=1S/C9H9ClN4OS2/c10-7-11-3-6(17-7)4-16-9-13-12-8(15)14(9)5-1-2-5/h3,5H,1-2,4H2,(H,12,15)
InChIKeyYAXRXNDNPWKRKY-UHFFFAOYSA-N
MW288.79 g/mol
LogP2.31
Rot. Bonds4

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

3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 79770940) has the molecular formula C9H9ClN4OS2 and a molecular weight of 288.79 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID79770940
Molecular FormulaC9H9ClN4OS2
Molecular Weight288.79 g/mol
Exact Mass287.99
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cnc(Cl)s2)n1C1CC1
InChIInChI=1S/C9H9ClN4OS2/c10-7-11-3-6(17-7)4-16-9-13-12-8(15)14(9)5-1-2-5/h3,5H,1-2,4H2,(H,12,15)
InChIKeyYAXRXNDNPWKRKY-UHFFFAOYSA-N
XLogP2.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 52.31
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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 79770940) is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2cnc(Cl)s2)n1C1CC1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is YAXRXNDNPWKRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS2/c10-7-11-3-6(17-7)4-16-9-13-12-8(15)14(9)5-1-2-5/h3,5H,1-2,4H2,(H,12,15).
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.79 g/mol, XLogP of 2.31, 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79770940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).