methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate

C15H19N5O3S — CID 11938115

IUPACmethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cn1nc(-c2ccncc2)n(C)c1=S
InChIInChI=1S/C15H19N5O3S/c1-18-13(10-3-5-16-6-4-10)17-20(15(18)24)9-19-8-11(21)7-12(19)14(22)23-2/h3-6,11-12,21H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyZRDIJTVTEAFAOK-RYUDHWBXSA-N
MW349.42 g/mol
LogP0.58
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 11938115) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID11938115
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cn1nc(-c2ccncc2)n(C)c1=S
InChIInChI=1S/C15H19N5O3S/c1-18-13(10-3-5-16-6-4-10)17-20(15(18)24)9-19-8-11(21)7-12(19)14(22)23-2/h3-6,11-12,21H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyZRDIJTVTEAFAOK-RYUDHWBXSA-N
XLogP0.58
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate (CID 11938115) is methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cn1nc(-c2ccncc2)n(C)c1=S.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is ZRDIJTVTEAFAOK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-18-13(10-3-5-16-6-4-10)17-20(15(18)24)9-19-8-11(21)7-12(19)14(22)23-2/h3-6,11-12,21H,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11938115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).