methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

C14H20N5O3S+ — CID 11938034

IUPACmethyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nc2nc(C)cc(C)n2c1=S
InChIInChI=1S/C14H19N5O3S/c1-8-4-9(2)19-13(15-8)16-18(14(19)23)7-17-6-10(20)5-11(17)12(21)22-3/h4,10-11,20H,5-7H2,1-3H3/p+1/t10-,11+/m1/s1
InChIKeyKULVDLPUGMEXRU-MNOVXSKESA-O
MW338.41 g/mol
LogP-0.97
Rot. Bonds3

About methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (PubChem CID 11938034) has the molecular formula C14H20N5O3S+ and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
PubChem CID11938034
Molecular FormulaC14H20N5O3S+
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Namemethyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nc2nc(C)cc(C)n2c1=S
InChIInChI=1S/C14H19N5O3S/c1-8-4-9(2)19-13(15-8)16-18(14(19)23)7-17-6-10(20)5-11(17)12(21)22-3/h4,10-11,20H,5-7H2,1-3H3/p+1/t10-,11+/m1/s1
InChIKeyKULVDLPUGMEXRU-MNOVXSKESA-O
XLogP-0.97
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938118
methyl (2S,4R)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938124
methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938126
5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9171055
trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate
CID 97053822
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2425516
5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9332029
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9280003
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 56740631

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (CID 11938034) is methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nc2nc(C)cc(C)n2c1=S.
What is the InChIKey of methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is KULVDLPUGMEXRU-MNOVXSKESA-O. The full InChI is InChI=1S/C14H19N5O3S/c1-8-4-9(2)19-13(15-8)16-18(14(19)23)7-17-6-10(20)5-11(17)12(21)22-3/h4,10-11,20H,5-7H2,1-3H3/p+1/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11938034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).