3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C13H12N4S — CID 732057

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cccc3ccccc23)n[nH]1
InChIInChI=1S/C13H12N4S/c14-12-15-13(17-16-12)18-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,14,15,16,17)
InChIKeyZPSUZWNLPGVHBT-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.83
Rot. Bonds3

About 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 732057) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID732057
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cccc3ccccc23)n[nH]1
InChIInChI=1S/C13H12N4S/c14-12-15-13(17-16-12)18-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,14,15,16,17)
InChIKeyZPSUZWNLPGVHBT-UHFFFAOYSA-N
XLogP2.83
TPSA67.59 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 ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732051
N-[3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
CID 1281288
5-{[(4-Tert-butylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 4068684
5-[(1-naphthylmethyl)sulfanyl]-1H-1,2,4-triazole
CID 719016
3-[(2,4-dimethylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 753441
3-[(3-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732061
5-[(3-phenylpropyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 1644304
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 1648901
3-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1705642

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 732057) is 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2cccc3ccccc23)n[nH]1.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is ZPSUZWNLPGVHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-12-15-13(17-16-12)18-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,14,15,16,17).
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 256.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 732057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).