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

C8H14ClN4S- — CID 53314302

IUPAC4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride
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/p-1
InChIKeyLCVGCAQTVVXAIO-UHFFFAOYSA-M
MW233.75 g/mol
LogP-2.03
Rot. Bonds2

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

4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride (PubChem CID 53314302) has the molecular formula C8H14ClN4S- and a molecular weight of 233.75 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride
PubChem CID53314302
Molecular FormulaC8H14ClN4S-
Molecular Weight233.75 g/mol
Exact Mass233.06
IUPAC Name4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride
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/p-1
InChIKeyLCVGCAQTVVXAIO-UHFFFAOYSA-M
XLogP-2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.75
LogP ≤ 5-2.03
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 chloride?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride (CID 53314302) is 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride is CSc1nnc(C2CCCN2)n1C.[Cl-].
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride?
The InChIKey is LCVGCAQTVVXAIO-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride?
4-methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride has a molecular weight of 233.75 g/mol, XLogP of -2.03, 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 chloride is sourced from PubChem (CID 53314302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).