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

C9H16N4S — CID 102820369

IUPAC3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SC[C@@H]2CCCN2)n1C
InChIInChI=1S/C9H16N4S/c1-7-11-12-9(13(7)2)14-6-8-4-3-5-10-8/h8,10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyISZQGIDXNWRYQU-QMMMGPOBSA-N
MW212.32 g/mol
LogP0.97
Rot. Bonds3

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

3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 102820369) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID102820369
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SC[C@@H]2CCCN2)n1C
InChIInChI=1S/C9H16N4S/c1-7-11-12-9(13(7)2)14-6-8-4-3-5-10-8/h8,10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyISZQGIDXNWRYQU-QMMMGPOBSA-N
XLogP0.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 63460492
3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 63459585
2-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine;hydrochloride
CID 72716573
4,5-dimethyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1,3-oxazole
CID 106924606
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
5-methyl-2-(pyrrolidin-2-ylmethylsulfanyl)pyridine
CID 71638847
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 113449522
4-methyl-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-thiazole;hydrochloride
CID 72716508
(2R)-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyrrolidine
CID 107781606
4-chloro-6-methyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyrimidine
CID 97163210
4-methyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 136789522
(2R)-2-[(2,4-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 102820293

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole (CID 102820369) is 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole is Cc1nnc(SC[C@@H]2CCCN2)n1C.
What is the InChIKey of 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is ISZQGIDXNWRYQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7-11-12-9(13(7)2)14-6-8-4-3-5-10-8/h8,10H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole?
3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 212.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 102820369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).