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

C12H17ClN4S — CID 104999475

IUPAC1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)c1sccc1Cl
InChIInChI=1S/C12H17ClN4S/c1-8(2)17-11(15-7-16-17)6-10(14-3)12-9(13)4-5-18-12/h4-5,7-8,10,14H,6H2,1-3H3
InChIKeyFXHLABOMQJJPHM-UHFFFAOYSA-N
MW284.82 g/mol
LogP3.08
Rot. Bonds5

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

1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104999475) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104999475
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)c1sccc1Cl
InChIInChI=1S/C12H17ClN4S/c1-8(2)17-11(15-7-16-17)6-10(14-3)12-9(13)4-5-18-12/h4-5,7-8,10,14H,6H2,1-3H3
InChIKeyFXHLABOMQJJPHM-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997533
1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999739
N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 105160454
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999726
1-(5-ethylfuran-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999769
N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-5-yl)ethanamine
CID 105160515
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 113298221
1-(3-chlorothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997878
1-(2-fluoro-5-methylphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999611
[1-(5-chlorofuran-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 106694528
1-(3-chlorothiophen-2-yl)-N,5-dimethylhexan-1-amine
CID 105028560
1-(3-chlorothiophen-2-yl)-N-methyl-2-propan-2-yloxyethanamine
CID 105013001

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 104999475) is 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C(C)C)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is FXHLABOMQJJPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-8(2)17-11(15-7-16-17)6-10(14-3)12-9(13)4-5-18-12/h4-5,7-8,10,14H,6H2,1-3H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 284.82 g/mol, XLogP of 3.08, 5 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)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104999475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).