4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione

C21H19N5O2S — CID 137252566

IUPAC4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ncc(CO)c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1O
InChIInChI=1S/C21H19N5O2S/c1-13-20(28)18(16(12-27)10-22-13)11-23-26-19(24-25-21(26)29)9-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,10-11,27-28H,9,12H2,1H3,(H,25,29)/b23-11+
InChIKeyLNHBKWBEPJKBCL-FOKLQQMPSA-N
MW405.48 g/mol
LogP3.47
Rot. Bonds5

About 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 137252566) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID137252566
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ncc(CO)c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1O
InChIInChI=1S/C21H19N5O2S/c1-13-20(28)18(16(12-27)10-22-13)11-23-26-19(24-25-21(26)29)9-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,10-11,27-28H,9,12H2,1H3,(H,25,29)/b23-11+
InChIKeyLNHBKWBEPJKBCL-FOKLQQMPSA-N
XLogP3.47
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135828380
4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9174410
4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731312
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 8002393
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767750
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135775411
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-naphthalen-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828935
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 137252566) is 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is Cc1ncc(CO)c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LNHBKWBEPJKBCL-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-20(28)18(16(12-27)10-22-13)11-23-26-19(24-25-21(26)29)9-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,10-11,27-28H,9,12H2,1H3,(H,25,29)/b23-11+.
What are the key properties of 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 405.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).