4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C20H23N5O2S — CID 135495535

IUPAC4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C20H23N5O2S/c1-3-24(4-2)16-11-10-15(18(26)12-16)13-21-25-19(22-23-20(25)28)14-27-17-8-6-5-7-9-17/h5-13,26H,3-4,14H2,1-2H3,(H,23,28)/b21-13+
InChIKeyHBXPTBFGQWUKLC-FYJGNVAPSA-N
MW397.50 g/mol
LogP3.95
Rot. Bonds8

About 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135495535) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135495535
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C20H23N5O2S/c1-3-24(4-2)16-11-10-15(18(26)12-16)13-21-25-19(22-23-20(25)28)14-27-17-8-6-5-7-9-17/h5-13,26H,3-4,14H2,1-2H3,(H,23,28)/b21-13+
InChIKeyHBXPTBFGQWUKLC-FYJGNVAPSA-N
XLogP3.95
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
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-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1398369
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
3-cyclohexyl-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630078

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 135495535) is 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HBXPTBFGQWUKLC-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-24(4-2)16-11-10-15(18(26)12-16)13-21-25-19(22-23-20(25)28)14-27-17-8-6-5-7-9-17/h5-13,26H,3-4,14H2,1-2H3,(H,23,28)/b21-13+.
What are the key properties of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135495535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).