4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione

C15H16N4OS — CID 10518322

IUPAC4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc2cc(C(C)c3n[nH]c(=S)n3N)ccc2c1
InChIInChI=1S/C15H16N4OS/c1-9(14-17-18-15(21)19(14)16)10-3-4-12-8-13(20-2)6-5-11(12)7-10/h3-9H,16H2,1-2H3,(H,18,21)
InChIKeyPEENUFMKGXFWCW-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.97
Rot. Bonds3

About 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 10518322) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID10518322
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc2cc(C(C)c3n[nH]c(=S)n3N)ccc2c1
InChIInChI=1S/C15H16N4OS/c1-9(14-17-18-15(21)19(14)16)10-3-4-12-8-13(20-2)6-5-11(12)7-10/h3-9H,16H2,1-2H3,(H,18,21)
InChIKeyPEENUFMKGXFWCW-UHFFFAOYSA-N
XLogP2.97
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
4-[(E)-(3-bromophenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145987910
4-{[4-(mesitylmethoxy)benzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6894320
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145979101
4-[(E)-benzylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145990224
4-amino-3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 29070737
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(3-methyl-PH)-4H-1,2,4-triazole-3-thiol
CID 6878951
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(2-meo-PH)-4H-1,2,4-triazole-3-thiol
CID 9633057
(1E)-1-(6-methoxy-2-naphthyl)propan-1-one thiosemicarbazone
CID 10989825
N-((4-amino-5-thioxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)methyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 76319875
5-[1-(6-Methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 91574363

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 10518322) is 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc2cc(C(C)c3n[nH]c(=S)n3N)ccc2c1.
What is the InChIKey of 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PEENUFMKGXFWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9(14-17-18-15(21)19(14)16)10-3-4-12-8-13(20-2)6-5-11(12)7-10/h3-9H,16H2,1-2H3,(H,18,21).
What are the key properties of 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 300.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10518322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).