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

C19H14N4OS — CID 136673038

IUPAC4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H14N4OS/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12-
InChIKeyLZVRAPDGMBUQQD-NDENLUEZSA-N
MW346.42 g/mol
LogP4.35
Rot. Bonds3

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

4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 136673038) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID136673038
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H14N4OS/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12-
InChIKeyLZVRAPDGMBUQQD-NDENLUEZSA-N
XLogP4.35
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.35
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-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135651692
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 136736818
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135915559
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767750
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520382
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 137284946
4-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136713977
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
CID 135771174

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 136673038) is 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc2ccccc2c1/C=N\n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LZVRAPDGMBUQQD-NDENLUEZSA-N. The full InChI is InChI=1S/C19H14N4OS/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12-.
What are the key properties of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).