3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione

C17H21N3O4S — CID 59094532

IUPAC3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESCO[C@@H]1O[C@H](c2n[nH]c(=S)n2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21N3O4S/c1-17(2)23-11-12(22-15(21-3)13(11)24-17)14-18-19-16(25)20(14)9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,19,25)/t11-,12+,13-,15-/m1/s1
InChIKeyNPIDSHPHBWTTRA-QVHKTLOISA-N
MW363.44 g/mol
LogP2.55
Rot. Bonds4

About 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione

3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 59094532) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID59094532
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESCO[C@@H]1O[C@H](c2n[nH]c(=S)n2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21N3O4S/c1-17(2)23-11-12(22-15(21-3)13(11)24-17)14-18-19-16(25)20(14)9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,19,25)/t11-,12+,13-,15-/m1/s1
InChIKeyNPIDSHPHBWTTRA-QVHKTLOISA-N
XLogP2.55
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione (CID 59094532) is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione is CO[C@@H]1O[C@H](c2n[nH]c(=S)n2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NPIDSHPHBWTTRA-QVHKTLOISA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2)23-11-12(22-15(21-3)13(11)24-17)14-18-19-16(25)20(14)9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3,(H,19,25)/t11-,12+,13-,15-/m1/s1.
What are the key properties of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 363.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59094532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).