1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C13H14BrN3OS — CID 4884836

IUPAC1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(SC(C)C(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3OS/c1-8(19-13-16-15-9(2)17(13)3)12(18)10-4-6-11(14)7-5-10/h4-8H,1-3H3
InChIKeyAOEFAIHXIMSXKR-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 4884836) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID4884836
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(SC(C)C(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3OS/c1-8(19-13-16-15-9(2)17(13)3)12(18)10-4-6-11(14)7-5-10/h4-8H,1-3H3
InChIKeyAOEFAIHXIMSXKR-UHFFFAOYSA-N
XLogP3.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 4884836) is 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1nnc(SC(C)C(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is AOEFAIHXIMSXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8(19-13-16-15-9(2)17(13)3)12(18)10-4-6-11(14)7-5-10/h4-8H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 340.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 4884836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).