4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C10H10N4O2S — CID 135617951

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C10H10N4O2S/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)4-9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyHDQPODWRHMIUKP-VZUCSPMQSA-N
MW250.28 g/mol
LogP1.54
Rot. Bonds2

About 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 135617951) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID135617951
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C10H10N4O2S/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)4-9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+
InChIKeyHDQPODWRHMIUKP-VZUCSPMQSA-N
XLogP1.54
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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)-(2,4-dihydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 136671534
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 162644179
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776608
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358815
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 135617951) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HDQPODWRHMIUKP-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-12-13-10(17)14(6)11-5-7-2-3-8(15)4-9(7)16/h2-5,15-16H,1H3,(H,13,17)/b11-5+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 250.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135617951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).