4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole

C15H19N3O3S — CID 167855577

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole
SMILESCc1ccc(S(=O)(=O)Cc2cn(C3CCOCC3)nn2)cc1
InChIInChI=1S/C15H19N3O3S/c1-12-2-4-15(5-3-12)22(19,20)11-13-10-18(17-16-13)14-6-8-21-9-7-14/h2-5,10,14H,6-9,11H2,1H3
InChIKeyPTHQQQSUOMJRAL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.91
Rot. Bonds4

About 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole

4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole (PubChem CID 167855577) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole
PubChem CID167855577
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole
SMILESCc1ccc(S(=O)(=O)Cc2cn(C3CCOCC3)nn2)cc1
InChIInChI=1S/C15H19N3O3S/c1-12-2-4-15(5-3-12)22(19,20)11-13-10-18(17-16-13)14-6-8-21-9-7-14/h2-5,10,14H,6-9,11H2,1H3
InChIKeyPTHQQQSUOMJRAL-UHFFFAOYSA-N
XLogP1.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole (CID 167855577) is 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole is Cc1ccc(S(=O)(=O)Cc2cn(C3CCOCC3)nn2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole?
The InChIKey is PTHQQQSUOMJRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-12-2-4-15(5-3-12)22(19,20)11-13-10-18(17-16-13)14-6-8-21-9-7-14/h2-5,10,14H,6-9,11H2,1H3.
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole?
4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole has a molecular weight of 321.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole is sourced from PubChem (CID 167855577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).