3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H19N5O4S — CID 135673647

IUPAC3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(CO)cnc(C)c2O)cc1OC
InChIInChI=1S/C18H19N5O4S/c1-10-16(25)13(12(9-24)7-19-10)8-20-23-17(21-22-18(23)28)11-4-5-14(26-2)15(6-11)27-3/h4-8,24-25H,9H2,1-3H3,(H,22,28)/b20-8+
InChIKeyCOQFOHXXESCGHT-DNTJNYDQSA-N
MW401.45 g/mol
LogP2.41
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135673647) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135673647
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(CO)cnc(C)c2O)cc1OC
InChIInChI=1S/C18H19N5O4S/c1-10-16(25)13(12(9-24)7-19-10)8-20-23-17(21-22-18(23)28)11-4-5-14(26-2)15(6-11)27-3/h4-8,24-25H,9H2,1-3H3,(H,22,28)/b20-8+
InChIKeyCOQFOHXXESCGHT-DNTJNYDQSA-N
XLogP2.41
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 137252566
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
3-(3,4-dimethoxyphenyl)-4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729334
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135915559
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135673647) is 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(CO)cnc(C)c2O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is COQFOHXXESCGHT-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-10-16(25)13(12(9-24)7-19-10)8-20-23-17(21-22-18(23)28)11-4-5-14(26-2)15(6-11)27-3/h4-8,24-25H,9H2,1-3H3,(H,22,28)/b20-8+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135673647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).