5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine

C13H12N4S — CID 88757082

IUPAC5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine
SMILESCc1nc(NSc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C13H12N4S/c1-9-14-13(16-15-9)17-18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyXANUTIWZLGHMBS-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.39
Rot. Bonds3

About 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine

5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine (PubChem CID 88757082) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine
PubChem CID88757082
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine
SMILESCc1nc(NSc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C13H12N4S/c1-9-14-13(16-15-9)17-18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyXANUTIWZLGHMBS-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-naphthalen-2-ylsulfanylaniline
CID 20604856
N-naphthalen-2-ylsulfanylmethanamine;pyrrolidine
CID 144771559
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55825920
3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927661
N,4-dimethyl-6-naphthalen-2-ylsulfanylpyrimidin-2-amine
CID 80884550
N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110473163
5-hydroxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide
CID 79003749
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
CID 158033725
N-naphthalen-2-ylsulfanyl-4-oxopentanamide
CID 177187621
N-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-ylsulfanylquinazolin-4-amine
CID 10134576

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine (CID 88757082) is 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine is Cc1nc(NSc2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine?
The InChIKey is XANUTIWZLGHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-14-13(16-15-9)17-18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H2,14,15,16,17).
What are the key properties of 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine?
5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine has a molecular weight of 256.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-naphthalen-2-ylsulfanyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 88757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).