N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine

C15H21BrN4S — CID 106849259

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SCC)cc1)c1c(Br)nnn1C
InChIInChI=1S/C15H21BrN4S/c1-4-10-17-13(14-15(16)18-19-20(14)3)11-6-8-12(9-7-11)21-5-2/h6-9,13,17H,4-5,10H2,1-3H3
InChIKeyRILSWSLCOVOESL-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.78
Rot. Bonds7

About N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine

N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 106849259) has the molecular formula C15H21BrN4S and a molecular weight of 369.33 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
PubChem CID106849259
Molecular FormulaC15H21BrN4S
Molecular Weight369.33 g/mol
Exact Mass368.07
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SCC)cc1)c1c(Br)nnn1C
InChIInChI=1S/C15H21BrN4S/c1-4-10-17-13(14-15(16)18-19-20(14)3)11-6-8-12(9-7-11)21-5-2/h6-9,13,17H,4-5,10H2,1-3H3
InChIKeyRILSWSLCOVOESL-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 106465091
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
CID 106462739

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine (CID 106849259) is N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(SCC)cc1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is RILSWSLCOVOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4S/c1-4-10-17-13(14-15(16)18-19-20(14)3)11-6-8-12(9-7-11)21-5-2/h6-9,13,17H,4-5,10H2,1-3H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 369.33 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 106849259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).