1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C11H15ClN4S — CID 104999739

IUPAC1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1sccc1Cl
InChIInChI=1S/C11H15ClN4S/c1-7(2)16-10(14-6-15-16)5-9(13)11-8(12)3-4-17-11/h3-4,6-7,9H,5,13H2,1-2H3
InChIKeyYOUVBPXETZUGEX-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.82
Rot. Bonds4

About 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104999739) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104999739
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1sccc1Cl
InChIInChI=1S/C11H15ClN4S/c1-7(2)16-10(14-6-15-16)5-9(13)11-8(12)3-4-17-11/h3-4,6-7,9H,5,13H2,1-2H3
InChIKeyYOUVBPXETZUGEX-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997878
1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999475
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 113298221
(1R)-1-(3-chlorothiophen-2-yl)-2-methoxyethanamine
CID 130987016
(1R)-1-(3-chlorothiophen-2-yl)-2-fluoroethanamine
CID 130714620
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999726
1-(3-chlorothiophen-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019424
1-(4-tert-butylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999770
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
1-(3-chlorothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025612
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999929

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 104999739) is 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(C)n1ncnc1CC(N)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is YOUVBPXETZUGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4S/c1-7(2)16-10(14-6-15-16)5-9(13)11-8(12)3-4-17-11/h3-4,6-7,9H,5,13H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 270.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104999739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).