1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C11H14Br2N4S — CID 114022144

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1cc(Br)sc1Br
InChIInChI=1S/C11H14Br2N4S/c1-2-3-17-10(15-6-16-17)5-8(14)7-4-9(12)18-11(7)13/h4,6,8H,2-3,5,14H2,1H3
InChIKeyXZVXWCSARQSQEH-UHFFFAOYSA-N
MW394.14 g/mol
LogP3.52
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 114022144) has the molecular formula C11H14Br2N4S and a molecular weight of 394.14 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID114022144
Molecular FormulaC11H14Br2N4S
Molecular Weight394.14 g/mol
Exact Mass391.93
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1cc(Br)sc1Br
InChIInChI=1S/C11H14Br2N4S/c1-2-3-17-10(15-6-16-17)5-8(14)7-4-9(12)18-11(7)13/h4,6,8H,2-3,5,14H2,1H3
InChIKeyXZVXWCSARQSQEH-UHFFFAOYSA-N
XLogP3.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003239
1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162566
1-(2-methylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003291
1-(2-methoxy-5-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002995
1-(2,3-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003143
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1-(5-methyl-3-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162641
2-(2-propyl-1,2,4-triazol-3-yl)-1-quinoxalin-5-ylethanamine
CID 105162499
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003090
1,1,1-trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105002958
N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 107968525
1-(2,5-dibromothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107969527

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 114022144) is 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(N)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is XZVXWCSARQSQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N4S/c1-2-3-17-10(15-6-16-17)5-8(14)7-4-9(12)18-11(7)13/h4,6,8H,2-3,5,14H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 394.14 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 114022144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).