4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C20H16N4OS — CID 135630533

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C20H16N4OS/c1-13-5-4-7-15(11-13)19-22-23-20(26)24(19)21-12-17-16-8-3-2-6-14(16)9-10-18(17)25/h2-12,25H,1H3,(H,23,26)/b21-12+
InChIKeyUIVSZPSLILRLGV-CIAFOILYSA-N
MW360.44 g/mol
LogP4.66
Rot. Bonds3

About 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630533) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630533
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C20H16N4OS/c1-13-5-4-7-15(11-13)19-22-23-20(26)24(19)21-12-17-16-8-3-2-6-14(16)9-10-18(17)25/h2-12,25H,1H3,(H,23,26)/b21-12+
InChIKeyUIVSZPSLILRLGV-CIAFOILYSA-N
XLogP4.66
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
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
2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162647517
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 145420209
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135445527
4-(((3-Mercapto-5-(2-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135495525

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135630533) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UIVSZPSLILRLGV-CIAFOILYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-13-5-4-7-15(11-13)19-22-23-20(26)24(19)21-12-17-16-8-3-2-6-14(16)9-10-18(17)25/h2-12,25H,1H3,(H,23,26)/b21-12+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 360.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).