N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine

C12H17BrN4S — CID 114687820

IUPACN-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-3-7-17-9(8-15-16-17)12(14-4-2)10-5-6-11(13)18-10/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyFIHNHHADUNSKMZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.21
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 114687820) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID114687820
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-3-7-17-9(8-15-16-17)12(14-4-2)10-5-6-11(13)18-10/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyFIHNHHADUNSKMZ-UHFFFAOYSA-N
XLogP3.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 114652684
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(3-propyltriazol-4-yl)-thieno[3,2-b]thiophen-5-ylmethyl]ethanamine
CID 105038758
N-[(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038850
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 107953661
N-[(3-propyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923832
N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502
N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182104
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688667
N-[(6-methyl-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687716

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 114687820) is N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is FIHNHHADUNSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-3-7-17-9(8-15-16-17)12(14-4-2)10-5-6-11(13)18-10/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 329.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114687820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).