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

C14H13N3S — CID 3087999

IUPAC4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc3ccccc3c2)n1C
InChIInChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKeyWMJIUWNERYSHQO-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.36
Rot. Bonds2

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

4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole (PubChem CID 3087999) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole
PubChem CID3087999
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc3ccccc3c2)n1C
InChIInChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKeyWMJIUWNERYSHQO-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole (CID 3087999) is 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole is CSc1nnc(-c2ccc3ccccc3c2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole?
The InChIKey is WMJIUWNERYSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)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-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole has a molecular weight of 255.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3087999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).