4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole

C14H13N3O2S — CID 3088004

IUPAC4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole
SMILESCn1c(-c2ccc3ccccc3c2)nnc1S(C)(=O)=O
InChIInChI=1S/C14H13N3O2S/c1-17-13(15-16-14(17)20(2,18)19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKeyOTAKPFNZTKFBOY-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.04
Rot. Bonds2

About 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole

4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole (PubChem CID 3088004) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole
PubChem CID3088004
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole
SMILESCn1c(-c2ccc3ccccc3c2)nnc1S(C)(=O)=O
InChIInChI=1S/C14H13N3O2S/c1-17-13(15-16-14(17)20(2,18)19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKeyOTAKPFNZTKFBOY-UHFFFAOYSA-N
XLogP2.04
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole (CID 3088004) is 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole is Cn1c(-c2ccc3ccccc3c2)nnc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole?
The InChIKey is OTAKPFNZTKFBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-17-13(15-16-14(17)20(2,18)19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3.
What are the key properties of 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole?
4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole has a molecular weight of 287.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).