4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile

C8H10BrN5O3S — CID 103354571

IUPAC4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C8H10BrN5O3S/c1-13-8(7(9)11-12-13)18(15,16)14-2-3-17-6(4-10)5-14/h6H,2-3,5H2,1H3
InChIKeyBXARHOAZGICGPT-UHFFFAOYSA-N
MW336.17 g/mol
LogP-0.51
Rot. Bonds2

About 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile

4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile (PubChem CID 103354571) has the molecular formula C8H10BrN5O3S and a molecular weight of 336.17 g/mol. Its IUPAC name is 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile
PubChem CID103354571
Molecular FormulaC8H10BrN5O3S
Molecular Weight336.17 g/mol
Exact Mass334.97
IUPAC Name4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C8H10BrN5O3S/c1-13-8(7(9)11-12-13)18(15,16)14-2-3-17-6(4-10)5-14/h6H,2-3,5H2,1H3
InChIKeyBXARHOAZGICGPT-UHFFFAOYSA-N
XLogP-0.51
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile?
The IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile (CID 103354571) is 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile.
What is the SMILES notation for 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile?
The canonical SMILES for 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile is Cn1nnc(Br)c1S(=O)(=O)N1CCOC(C#N)C1.
What is the InChIKey of 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile?
The InChIKey is BXARHOAZGICGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5O3S/c1-13-8(7(9)11-12-13)18(15,16)14-2-3-17-6(4-10)5-14/h6H,2-3,5H2,1H3.
What are the key properties of 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile?
4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile has a molecular weight of 336.17 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile is sourced from PubChem (CID 103354571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).