(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H14N4O3S — CID 6540927

IUPAC(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCn1c(-c2cccnc2)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C14H14N4O3S/c1-17-12(8-3-2-4-15-6-8)16-18(14(17)22)9-5-10(19)13-20-7-11(9)21-13/h2-4,6,9,11,13H,5,7H2,1H3/t9-,11-,13-/m1/s1
InChIKeyZDLZDVQVPSPYEQ-IRUJWGPZSA-N
MW318.36 g/mol
LogP1.27
Rot. Bonds2

About (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6540927) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6540927
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCn1c(-c2cccnc2)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C14H14N4O3S/c1-17-12(8-3-2-4-15-6-8)16-18(14(17)22)9-5-10(19)13-20-7-11(9)21-13/h2-4,6,9,11,13H,5,7H2,1H3/t9-,11-,13-/m1/s1
InChIKeyZDLZDVQVPSPYEQ-IRUJWGPZSA-N
XLogP1.27
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6540927) is (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is Cn1c(-c2cccnc2)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S.
What is the InChIKey of (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is ZDLZDVQVPSPYEQ-IRUJWGPZSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-17-12(8-3-2-4-15-6-8)16-18(14(17)22)9-5-10(19)13-20-7-11(9)21-13/h2-4,6,9,11,13H,5,7H2,1H3/t9-,11-,13-/m1/s1.
What are the key properties of (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 318.36 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-(4-methyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6540927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).