1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

C12H22N4S2 — CID 79972298

IUPAC1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)C1CSCCS1
InChIInChI=1S/C12H22N4S2/c1-9(2)6-16-12(14-8-15-16)5-10(13)11-7-17-3-4-18-11/h8-11H,3-7,13H2,1-2H3
InChIKeyCGBZPJMWQHHIOL-UHFFFAOYSA-N
MW286.47 g/mol
LogP1.65
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 79972298) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID79972298
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)C1CSCCS1
InChIInChI=1S/C12H22N4S2/c1-9(2)6-16-12(14-8-15-16)5-10(13)11-7-17-3-4-18-11/h8-11H,3-7,13H2,1-2H3
InChIKeyCGBZPJMWQHHIOL-UHFFFAOYSA-N
XLogP1.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 115998010
1-cyclohexyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 104999912
[2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutyl]methanamine
CID 81011154
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(oxolan-2-yl)butan-2-amine
CID 104999994
5,5-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-amine
CID 114211589
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
CID 105000061
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999929
1-(1-methoxycyclopentyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104610733
[1-(2-methylcyclopropyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 105234905
1-[1-(2-methylpropyl)cyclopentyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999937

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (CID 79972298) is 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is CC(C)Cn1ncnc1CC(N)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is CGBZPJMWQHHIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-9(2)6-16-12(14-8-15-16)5-10(13)11-7-17-3-4-18-11/h8-11H,3-7,13H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 286.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 79972298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).