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

C9H16N4S2 — CID 115388908

IUPAC2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC1SCCSC1c1n[nH]c(CCN)n1
InChIInChI=1S/C9H16N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyZCCLTUQUCRYRPV-UHFFFAOYSA-N
MW244.39 g/mol
LogP1.22
Rot. Bonds3

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

2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 115388908) has the molecular formula C9H16N4S2 and a molecular weight of 244.39 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID115388908
Molecular FormulaC9H16N4S2
Molecular Weight244.39 g/mol
Exact Mass244.08
IUPAC Name2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC1SCCSC1c1n[nH]c(CCN)n1
InChIInChI=1S/C9H16N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyZCCLTUQUCRYRPV-UHFFFAOYSA-N
XLogP1.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 115388908) is 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is CC1SCCSC1c1n[nH]c(CCN)n1.
What is the InChIKey of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is ZCCLTUQUCRYRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2-5,10H2,1H3,(H,11,12,13).
What are the key properties of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 244.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 115388908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).