N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C12H16Br2N4S — CID 104997493

IUPACN-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N4S/c1-3-4-15-9(6-11-16-7-17-18(11)2)10-5-8(13)12(14)19-10/h5,7,9,15H,3-4,6H2,1-2H3
InChIKeyWONWTQTUIJWZII-UHFFFAOYSA-N
MW408.16 g/mol
LogP3.68
Rot. Bonds6

About N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 104997493) has the molecular formula C12H16Br2N4S and a molecular weight of 408.16 g/mol. Its IUPAC name is N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID104997493
Molecular FormulaC12H16Br2N4S
Molecular Weight408.16 g/mol
Exact Mass405.95
IUPAC NameN-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N4S/c1-3-4-15-9(6-11-16-7-17-18(11)2)10-5-8(13)12(14)19-10/h5,7,9,15H,3-4,6H2,1-2H3
InChIKeyWONWTQTUIJWZII-UHFFFAOYSA-N
XLogP3.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002266
1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997576
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
N-[2-(3-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 80534054
1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
N-[1-(4,5-dibromothiophen-2-yl)-2-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115862935

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 104997493) is N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is WONWTQTUIJWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N4S/c1-3-4-15-9(6-11-16-7-17-18(11)2)10-5-8(13)12(14)19-10/h5,7,9,15H,3-4,6H2,1-2H3.
What are the key properties of N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 408.16 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).