4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

C8H14N4S — CID 1448420

IUPAC4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCSc1nnc([C@@H]2CCCN2)n1C
InChIInChI=1S/C8H14N4S/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2/h6,9H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyOYYGTBRHLZMEHT-LURJTMIESA-N
MW198.29 g/mol
LogP0.96
Rot. Bonds2

About 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 1448420) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID1448420
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCSc1nnc([C@@H]2CCCN2)n1C
InChIInChI=1S/C8H14N4S/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2/h6,9H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyOYYGTBRHLZMEHT-LURJTMIESA-N
XLogP0.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.96
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-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (CID 1448420) is 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is CSc1nnc([C@@H]2CCCN2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is OYYGTBRHLZMEHT-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N4S/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2/h6,9H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 198.29 g/mol, XLogP of 0.96, 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-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 1448420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).