5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole

C7H10N6S — CID 50951962

IUPAC5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCCn2cnnc2)n[nH]1
InChIInChI=1S/C7H10N6S/c1-6-10-7(12-11-6)14-3-2-13-4-8-9-5-13/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKeyGIFZKEOSGNZVLC-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.50
Rot. Bonds4

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

5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 50951962) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole
PubChem CID50951962
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCCn2cnnc2)n[nH]1
InChIInChI=1S/C7H10N6S/c1-6-10-7(12-11-6)14-3-2-13-4-8-9-5-13/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKeyGIFZKEOSGNZVLC-UHFFFAOYSA-N
XLogP0.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole (CID 50951962) is 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole is Cc1nc(SCCn2cnnc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is GIFZKEOSGNZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-6-10-7(12-11-6)14-3-2-13-4-8-9-5-13/h4-5H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 210.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50951962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).