1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H10BrN3OS — CID 60709410

IUPAC1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H10BrN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyMPIMPULUXXHFSK-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 60709410) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID60709410
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H10BrN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyMPIMPULUXXHFSK-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]ethanone
CID 29027218
N-ethyl-3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42115923
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 60709410) is 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MPIMPULUXXHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 312.19 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 60709410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).