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

C9H12N4S2 — CID 115389210

IUPAC2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC1SCCSC1c1n[nH]c(CC#N)n1
InChIInChI=1S/C9H12N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2,4-5H2,1H3,(H,11,12,13)
InChIKeyCFEYQIMGLNQCRW-UHFFFAOYSA-N
MW240.36 g/mol
LogP1.78
Rot. Bonds2

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

2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 115389210) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID115389210
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC1SCCSC1c1n[nH]c(CC#N)n1
InChIInChI=1S/C9H12N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2,4-5H2,1H3,(H,11,12,13)
InChIKeyCFEYQIMGLNQCRW-UHFFFAOYSA-N
XLogP1.78
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
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]acetonitrile?
The IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 115389210) is 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile is CC1SCCSC1c1n[nH]c(CC#N)n1.
What is the InChIKey of 2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is CFEYQIMGLNQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-6-8(15-5-4-14-6)9-11-7(2-3-10)12-13-9/h6,8H,2,4-5H2,1H3,(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]acetonitrile?
2-[3-(3-methyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 240.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 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]acetonitrile is sourced from PubChem (CID 115389210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).