(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide

C10H15N3O2S — CID 95130847

IUPAC(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)/t7-/m1/s1
InChIKeyLAGPOTHHDAHHIO-SSDOTTSWSA-N
MW241.32 g/mol
LogP0.66
Rot. Bonds3

About (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide

(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (PubChem CID 95130847) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
PubChem CID95130847
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)/t7-/m1/s1
InChIKeyLAGPOTHHDAHHIO-SSDOTTSWSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (CID 95130847) is (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](Cc2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is LAGPOTHHDAHHIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)/t7-/m1/s1.
What are the key properties of (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 241.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 95130847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).