(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one

C11H17N5O3S — CID 166267029

IUPAC(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
SMILESCC(C)n1cc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)nn1
InChIInChI=1S/C11H17N5O3S/c1-8(2)14-6-9(12-13-14)7-16-11(17)10-4-3-5-15(10)20(16,18)19/h6,8,10H,3-5,7H2,1-2H3/t10-/m1/s1
InChIKeyMQKLQHGGNSDWML-SNVBAGLBSA-N
MW299.36 g/mol
LogP-0.09
Rot. Bonds3

About (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one

(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one (PubChem CID 166267029) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one.

Molecular Properties

Compound Name(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
PubChem CID166267029
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
SMILESCC(C)n1cc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)nn1
InChIInChI=1S/C11H17N5O3S/c1-8(2)14-6-9(12-13-14)7-16-11(17)10-4-3-5-15(10)20(16,18)19/h6,8,10H,3-5,7H2,1-2H3/t10-/m1/s1
InChIKeyMQKLQHGGNSDWML-SNVBAGLBSA-N
XLogP-0.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The IUPAC name of (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one (CID 166267029) is (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one.
What is the SMILES notation for (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The canonical SMILES for (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one is CC(C)n1cc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)nn1.
What is the InChIKey of (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The InChIKey is MQKLQHGGNSDWML-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-8(2)14-6-9(12-13-14)7-16-11(17)10-4-3-5-15(10)20(16,18)19/h6,8,10H,3-5,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
(3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one has a molecular weight of 299.36 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1,1-dioxo-2-[(1-propan-2-yltriazol-4-yl)methyl]-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one is sourced from PubChem (CID 166267029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).