4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride

C8H15ClN4S — CID 6602539

IUPAC4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride
SMILESCSc1nnc(C2CCCN2)n1C.Cl
InChIInChI=1S/C8H14N4S.ClH/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2;/h6,9H,3-5H2,1-2H3;1H
InChIKeyLCVGCAQTVVXAIO-UHFFFAOYSA-N
MW234.76 g/mol
LogP1.38
Rot. Bonds2

About 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride

4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride (PubChem CID 6602539) has the molecular formula C8H15ClN4S and a molecular weight of 234.76 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride
PubChem CID6602539
Molecular FormulaC8H15ClN4S
Molecular Weight234.76 g/mol
Exact Mass234.07
IUPAC Name4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride
SMILESCSc1nnc(C2CCCN2)n1C.Cl
InChIInChI=1S/C8H14N4S.ClH/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2;/h6,9H,3-5H2,1-2H3;1H
InChIKeyLCVGCAQTVVXAIO-UHFFFAOYSA-N
XLogP1.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.76
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride (CID 6602539) is 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride is CSc1nnc(C2CCCN2)n1C.Cl.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride?
The InChIKey is LCVGCAQTVVXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S.ClH/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2;/h6,9H,3-5H2,1-2H3;1H.
What are the key properties of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride?
4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride has a molecular weight of 234.76 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 6602539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).