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

C9H11ClN4OS2 — CID 79771026

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cnc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C9H11ClN4OS2/c1-2-3-14-8(15)12-13-9(14)16-5-6-4-11-7(10)17-6/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyAFNDINZWQVNRRL-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.38
Rot. Bonds5

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

3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 79771026) has the molecular formula C9H11ClN4OS2 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID79771026
Molecular FormulaC9H11ClN4OS2
Molecular Weight290.80 g/mol
Exact Mass290.01
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cnc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C9H11ClN4OS2/c1-2-3-14-8(15)12-13-9(14)16-5-6-4-11-7(10)17-6/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyAFNDINZWQVNRRL-UHFFFAOYSA-N
XLogP2.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.38
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 79771026) is 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2cnc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AFNDINZWQVNRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4OS2/c1-2-3-14-8(15)12-13-9(14)16-5-6-4-11-7(10)17-6/h4H,2-3,5H2,1H3,(H,12,15).
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 290.80 g/mol, XLogP of 2.38, 5 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79771026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).