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

C17H18N6OS — CID 137284946

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)NN1
InChIInChI=1S/C17H18N6OS/c1-10-8-14(20-19-10)16-21-22-17(25)23(16)18-9-13-12-5-3-2-4-11(12)6-7-15(13)24/h2-7,9-10,14,19-20,24H,8H2,1H3,(H,22,25)/b18-9+
InChIKeyALNGLUWTKIBTOT-GIJQJNRQSA-N
MW354.44 g/mol
LogP2.61
Rot. Bonds3

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

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 137284946) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID137284946
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)NN1
InChIInChI=1S/C17H18N6OS/c1-10-8-14(20-19-10)16-21-22-17(25)23(16)18-9-13-12-5-3-2-4-11(12)6-7-15(13)24/h2-7,9-10,14,19-20,24H,8H2,1H3,(H,22,25)/b18-9+
InChIKeyALNGLUWTKIBTOT-GIJQJNRQSA-N
XLogP2.61
TPSA90.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
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-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135651692
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767750
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135915559
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 136873909
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione (CID 137284946) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione is CC1CC(c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)NN1.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ALNGLUWTKIBTOT-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-10-8-14(20-19-10)16-21-22-17(25)23(16)18-9-13-12-5-3-2-4-11(12)6-7-15(13)24/h2-7,9-10,14,19-20,24H,8H2,1H3,(H,22,25)/b18-9+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137284946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).