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

C14H16BrN3OS — CID 60626117

IUPAC1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCc1nnc(SCCCC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C14H16BrN3OS/c1-10-16-17-14(18(10)2)20-9-3-4-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyHBFMSZBCGMMWTC-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.64
Rot. Bonds6

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

1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 60626117) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
PubChem CID60626117
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
SMILESCc1nnc(SCCCC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C14H16BrN3OS/c1-10-16-17-14(18(10)2)20-9-3-4-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyHBFMSZBCGMMWTC-UHFFFAOYSA-N
XLogP3.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 17423623
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 7638166
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 112784279
1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 18078943
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
1-(4-bromophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817532
1-(4-hydroxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
CID 13091639
1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 63739077
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 60626117) is 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is Cc1nnc(SCCCC(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
The InChIKey is HBFMSZBCGMMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-10-16-17-14(18(10)2)20-9-3-4-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?
1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 354.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 60626117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).