3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole

C14H12FN3S — CID 777683

IUPAC3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)c2ccccc12
InChIInChI=1S/C14H12FN3S/c1-18-9-16-17-14(18)19-8-10-6-7-13(15)12-5-3-2-4-11(10)12/h2-7,9H,8H2,1H3
InChIKeyQRTNCZDEOQQHBI-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.40
Rot. Bonds3

About 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 777683) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID777683
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)c2ccccc12
InChIInChI=1S/C14H12FN3S/c1-18-9-16-17-14(18)19-8-10-6-7-13(15)12-5-3-2-4-11(10)12/h2-7,9H,8H2,1H3
InChIKeyQRTNCZDEOQQHBI-UHFFFAOYSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 777683) is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(F)c2ccccc12.
What is the InChIKey of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is QRTNCZDEOQQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-18-9-16-17-14(18)19-8-10-6-7-13(15)12-5-3-2-4-11(10)12/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 273.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 777683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).