(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide

C13H15N5O3S — CID 94026506

IUPAC(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N5O3S/c19-13(11-3-5-22(20,21)7-11)16-6-10-2-1-4-15-12(10)18-9-14-8-17-18/h1-2,4,8-9,11H,3,5-7H2,(H,16,19)/t11-/m1/s1
InChIKeyUDBMOKFOXFGZDN-LLVKDONJSA-N
MW321.36 g/mol
LogP-0.29
Rot. Bonds4

About (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide

(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide (PubChem CID 94026506) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide
PubChem CID94026506
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N5O3S/c19-13(11-3-5-22(20,21)7-11)16-6-10-2-1-4-15-12(10)18-9-14-8-17-18/h1-2,4,8-9,11H,3,5-7H2,(H,16,19)/t11-/m1/s1
InChIKeyUDBMOKFOXFGZDN-LLVKDONJSA-N
XLogP-0.29
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide 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

N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazolidine-3-carboxamide
CID 75267831
3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 56822123
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47160065
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]cyclopropanecarboxamide
CID 31968520
N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601267
2-[(2R)-oxolan-2-yl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 94026509
1-(3-bromophenyl)-5-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 55720372
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 95310400
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
3-(piperidin-1-ylmethyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 155951667

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide?
The IUPAC name of (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide (CID 94026506) is (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide is O=C(NCc1cccnc1-n1cncn1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide?
The InChIKey is UDBMOKFOXFGZDN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-13(11-3-5-22(20,21)7-11)16-6-10-2-1-4-15-12(10)18-9-14-8-17-18/h1-2,4,8-9,11H,3,5-7H2,(H,16,19)/t11-/m1/s1.
What are the key properties of (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide?
(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide has a molecular weight of 321.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 94026506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).