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

C21H18N4OS — CID 6878951

IUPAC4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc2ccccc2c1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C21H18N4OS/c1-14-6-5-8-16(12-14)20-23-24-21(27)25(20)22-13-18-17-9-4-3-7-15(17)10-11-19(18)26-2/h3-13H,1-2H3,(H,24,27)/b22-13+
InChIKeyRRKQQRIRWVIUFT-LPYMAVHISA-N
MW374.47 g/mol
LogP4.96
Rot. Bonds4

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

4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878951) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878951
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc2ccccc2c1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C21H18N4OS/c1-14-6-5-8-16(12-14)20-23-24-21(27)25(20)22-13-18-17-9-4-3-7-15(17)10-11-19(18)26-2/h3-13H,1-2H3,(H,24,27)/b22-13+
InChIKeyRRKQQRIRWVIUFT-LPYMAVHISA-N
XLogP4.96
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
5-(4-Methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524871
5-(4-Methoxyphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524964
4-[(E)-(3-bromophenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145987910
4-Methoxy-1-naphthaldehyde thiosemicarbazone
CID 5331531
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
1-benzyl-3-[(E)-1-[1-(difluoromethoxy)naphthalen-2-yl]ethylideneamino]thiourea
CID 9668042
4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145979101

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6878951) is 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc2ccccc2c1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RRKQQRIRWVIUFT-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-6-5-8-16(12-14)20-23-24-21(27)25(20)22-13-18-17-9-4-3-7-15(17)10-11-19(18)26-2/h3-13H,1-2H3,(H,24,27)/b22-13+.
What are the key properties of 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 374.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).