4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole

C16H13N5O2S2 — CID 102013383

IUPAC4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole
SMILESCc1nnsc1-c1nnc(S(C)(=O)=O)n1-c1ccc2ccccc2c1
InChIInChI=1S/C16H13N5O2S2/c1-10-14(24-20-17-10)15-18-19-16(25(2,22)23)21(15)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3
InChIKeyYKFUVNYYNCKPTJ-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.65
Rot. Bonds3

About 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole

4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole (PubChem CID 102013383) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole.

Molecular Properties

Compound Name4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole
PubChem CID102013383
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC Name4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole
SMILESCc1nnsc1-c1nnc(S(C)(=O)=O)n1-c1ccc2ccccc2c1
InChIInChI=1S/C16H13N5O2S2/c1-10-14(24-20-17-10)15-18-19-16(25(2,22)23)21(15)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3
InChIKeyYKFUVNYYNCKPTJ-UHFFFAOYSA-N
XLogP2.65
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole?
The IUPAC name of 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole (CID 102013383) is 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole.
What is the SMILES notation for 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole?
The canonical SMILES for 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole is Cc1nnsc1-c1nnc(S(C)(=O)=O)n1-c1ccc2ccccc2c1.
What is the InChIKey of 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole?
The InChIKey is YKFUVNYYNCKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-10-14(24-20-17-10)15-18-19-16(25(2,22)23)21(15)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3.
What are the key properties of 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole?
4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole has a molecular weight of 371.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(5-methylsulfonyl-4-naphthalen-2-yl-1,2,4-triazol-3-yl)thiadiazole is sourced from PubChem (CID 102013383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).