5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile

C19H13N5O3S — CID 132567660

IUPAC5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ncc(-c3onc(-c4ccccc4)c3C#N)n2)cc1
InChIInChI=1S/C19H13N5O3S/c1-13-7-9-15(10-8-13)28(25,26)24-21-12-17(22-24)19-16(11-20)18(23-27-19)14-5-3-2-4-6-14/h2-10,12H,1H3
InChIKeyIWMLKNOEZMUYIQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.02
Rot. Bonds4

About 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile

5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile (PubChem CID 132567660) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile
PubChem CID132567660
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ncc(-c3onc(-c4ccccc4)c3C#N)n2)cc1
InChIInChI=1S/C19H13N5O3S/c1-13-7-9-15(10-8-13)28(25,26)24-21-12-17(22-24)19-16(11-20)18(23-27-19)14-5-3-2-4-6-14/h2-10,12H,1H3
InChIKeyIWMLKNOEZMUYIQ-UHFFFAOYSA-N
XLogP3.02
TPSA114.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile (CID 132567660) is 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile is Cc1ccc(S(=O)(=O)n2ncc(-c3onc(-c4ccccc4)c3C#N)n2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile?
The InChIKey is IWMLKNOEZMUYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c1-13-7-9-15(10-8-13)28(25,26)24-21-12-17(22-24)19-16(11-20)18(23-27-19)14-5-3-2-4-6-14/h2-10,12H,1H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile?
5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile has a molecular weight of 391.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 132567660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).