3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H13BrClN3OS — CID 113471425

IUPAC3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2ccc(Br)cc2Cl)n[nH]c1=O
InChIInChI=1S/C12H13BrClN3OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyKYGSXBGJVUTRJY-UHFFFAOYSA-N
MW362.68 g/mol
LogP3.86
Rot. Bonds4

About 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 113471425) has the molecular formula C12H13BrClN3OS and a molecular weight of 362.68 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID113471425
Molecular FormulaC12H13BrClN3OS
Molecular Weight362.68 g/mol
Exact Mass360.97
IUPAC Name3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2ccc(Br)cc2Cl)n[nH]c1=O
InChIInChI=1S/C12H13BrClN3OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyKYGSXBGJVUTRJY-UHFFFAOYSA-N
XLogP3.86
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 113471425) is 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2ccc(Br)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KYGSXBGJVUTRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 362.68 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 113471425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).