2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

C10H18N4S2 — CID 115388909

IUPAC2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCCC1SCCSC1c1n[nH]c(CCN)n1
InChIInChI=1S/C10H18N4S2/c1-2-7-9(16-6-5-15-7)10-12-8(3-4-11)13-14-10/h7,9H,2-6,11H2,1H3,(H,12,13,14)
InChIKeyXFANRTVCBZGPML-UHFFFAOYSA-N
MW258.42 g/mol
LogP1.61
Rot. Bonds4

About 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 115388909) has the molecular formula C10H18N4S2 and a molecular weight of 258.42 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID115388909
Molecular FormulaC10H18N4S2
Molecular Weight258.42 g/mol
Exact Mass258.10
IUPAC Name2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCCC1SCCSC1c1n[nH]c(CCN)n1
InChIInChI=1S/C10H18N4S2/c1-2-7-9(16-6-5-15-7)10-12-8(3-4-11)13-14-10/h7,9H,2-6,11H2,1H3,(H,12,13,14)
InChIKeyXFANRTVCBZGPML-UHFFFAOYSA-N
XLogP1.61
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115388908
2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
CID 115388842
2-[3-(2-methylcyclopropyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 65420230
3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
CID 115385468
2-(3-ethyl-1,4-dithian-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 113299823
[2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-yl]methanamine
CID 113299858
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 115388859
[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433828
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 115389210
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
CID 115385569

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 115388909) is 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is CCC1SCCSC1c1n[nH]c(CCN)n1.
What is the InChIKey of 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is XFANRTVCBZGPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2/c1-2-7-9(16-6-5-15-7)10-12-8(3-4-11)13-14-10/h7,9H,2-6,11H2,1H3,(H,12,13,14).
What are the key properties of 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 258.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 115388909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).