4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C14H13N3S — CID 701885

IUPAC4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc2ccccc12
InChIInChI=1S/C14H13N3S/c1-17-10-15-16-14(17)18-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3
InChIKeyFDNQXKFSTFUPPV-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.26
Rot. Bonds3

About 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 701885) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID701885
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc2ccccc12
InChIInChI=1S/C14H13N3S/c1-17-10-15-16-14(17)18-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3
InChIKeyFDNQXKFSTFUPPV-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 701885) is 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is Cn1cnnc1SCc1cccc2ccccc12.
What is the InChIKey of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is FDNQXKFSTFUPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-17-10-15-16-14(17)18-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3.
What are the key properties of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 255.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 701885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).