3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione

C17H18N4OS — CID 2215497

IUPAC3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C17H18N4OS/c1-3-10-22-16-9-8-13-6-4-5-7-14(13)15(16)11-18-21-12(2)19-20-17(21)23/h3-9,18H,1,10-11H2,2H3,(H,20,23)
InChIKeyMCUCZGMIZNCSPG-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.71
Rot. Bonds6

About 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2215497) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2215497
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C17H18N4OS/c1-3-10-22-16-9-8-13-6-4-5-7-14(13)15(16)11-18-21-12(2)19-20-17(21)23/h3-9,18H,1,10-11H2,2H3,(H,20,23)
InChIKeyMCUCZGMIZNCSPG-UHFFFAOYSA-N
XLogP3.71
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081
4-[(E)-benzylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145990224
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2214999
4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 10518322
4-(2-Allyloxy-benzylamino)-5-methyl-4H-[1,2,4]triazole-3-thiol
CID 2958850
4-((9-Anthrylmethylene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6878571
5-(3-Ethoxy-PH)-4-(((2-meo-1-naphthyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6878949
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(3-methyl-PH)-4H-1,2,4-triazole-3-thiol
CID 6878951
4-((3-(Benzyloxy)benzylidene)amino)5-(3-ME-PH)4H-1,2,4-triazol-3-YL hydrosulfide
CID 6879587
5-(3-Ethoxyphenyl)-4-((2-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879733
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(2-meo-PH)-4H-1,2,4-triazole-3-thiol
CID 9633057

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2215497) is 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S.
What is the InChIKey of 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MCUCZGMIZNCSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-3-10-22-16-9-8-13-6-4-5-7-14(13)15(16)11-18-21-12(2)19-20-17(21)23/h3-9,18H,1,10-11H2,2H3,(H,20,23).
What are the key properties of 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 326.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).