2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide

C13H16Br2N4OS — CID 45135523

IUPAC2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide
SMILESBr.CCCc1nnc(SCC(=O)c2ccc(Br)cc2)n1N
InChIInChI=1S/C13H15BrN4OS.BrH/c1-2-3-12-16-17-13(18(12)15)20-8-11(19)9-4-6-10(14)7-5-9;/h4-7H,2-3,8,15H2,1H3;1H
InChIKeyUVDBCKBNUIJJTC-UHFFFAOYSA-N
MW436.17 g/mol
LogP3.26
Rot. Bonds6

About 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide (PubChem CID 45135523) has the molecular formula C13H16Br2N4OS and a molecular weight of 436.17 g/mol. Its IUPAC name is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide
PubChem CID45135523
Molecular FormulaC13H16Br2N4OS
Molecular Weight436.17 g/mol
Exact Mass433.94
IUPAC Name2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide
SMILESBr.CCCc1nnc(SCC(=O)c2ccc(Br)cc2)n1N
InChIInChI=1S/C13H15BrN4OS.BrH/c1-2-3-12-16-17-13(18(12)15)20-8-11(19)9-4-6-10(14)7-5-9;/h4-7H,2-3,8,15H2,1H3;1H
InChIKeyUVDBCKBNUIJJTC-UHFFFAOYSA-N
XLogP3.26
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide with MolForge

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Related Compounds

2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
1-(4-bromophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2215360
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1414416
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743199
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3908897
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2196128
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide (CID 45135523) is 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide is Br.CCCc1nnc(SCC(=O)c2ccc(Br)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide?
The InChIKey is UVDBCKBNUIJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS.BrH/c1-2-3-12-16-17-13(18(12)15)20-8-11(19)9-4-6-10(14)7-5-9;/h4-7H,2-3,8,15H2,1H3;1H.
What are the key properties of 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide?
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide has a molecular weight of 436.17 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide is sourced from PubChem (CID 45135523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).