(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C15H16N6O2S — CID 97444451

IUPAC(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCn1cc(-c2nc(-c3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C15H16N6O2S/c1-20-9-12(8-17-20)15-18-14(11-2-5-16-6-3-11)19-21(15)13-4-7-24(22,23)10-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m0/s1
InChIKeyZKGWBNCUUJCRTQ-ZDUSSCGKSA-N
MW344.40 g/mol
LogP1.10
Rot. Bonds3

About (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97444451) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97444451
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCn1cc(-c2nc(-c3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C15H16N6O2S/c1-20-9-12(8-17-20)15-18-14(11-2-5-16-6-3-11)19-21(15)13-4-7-24(22,23)10-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m0/s1
InChIKeyZKGWBNCUUJCRTQ-ZDUSSCGKSA-N
XLogP1.10
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide 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

4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 72873243
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72890643
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820
2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
CID 97456931
3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
CID 146042386
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97435719
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97444451) is (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cn1cc(-c2nc(-c3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cn1.
What is the InChIKey of (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is ZKGWBNCUUJCRTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-20-9-12(8-17-20)15-18-14(11-2-5-16-6-3-11)19-21(15)13-4-7-24(22,23)10-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 344.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97444451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).