4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile

C13H15N5O2S — CID 82222781

IUPAC4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile
SMILESCC(C)S(=O)(=O)c1nnn(Cc2ccc(C#N)cc2)c1N
InChIInChI=1S/C13H15N5O2S/c1-9(2)21(19,20)13-12(15)18(17-16-13)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8,15H2,1-2H3
InChIKeyRZRPEEZIWRQDME-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.96
Rot. Bonds4

About 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile

4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile (PubChem CID 82222781) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile
PubChem CID82222781
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile
SMILESCC(C)S(=O)(=O)c1nnn(Cc2ccc(C#N)cc2)c1N
InChIInChI=1S/C13H15N5O2S/c1-9(2)21(19,20)13-12(15)18(17-16-13)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8,15H2,1-2H3
InChIKeyRZRPEEZIWRQDME-UHFFFAOYSA-N
XLogP0.96
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile (CID 82222781) is 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile is CC(C)S(=O)(=O)c1nnn(Cc2ccc(C#N)cc2)c1N.
What is the InChIKey of 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is RZRPEEZIWRQDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-9(2)21(19,20)13-12(15)18(17-16-13)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8,15H2,1-2H3.
What are the key properties of 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile?
4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 305.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-propan-2-ylsulfonyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82222781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).