4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C20H22FN5OS — CID 9038975

IUPAC4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CCO)c1ccc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C20H22FN5OS/c1-3-25(9-10-27)18-8-7-16(14(2)11-18)13-22-26-19(23-24-20(26)28)15-5-4-6-17(21)12-15/h4-8,11-13,27H,3,9-10H2,1-2H3,(H,24,28)/b22-13-
InChIKeyOUBSRFJONAMECL-XKZIYDEJSA-N
MW399.50 g/mol
LogP3.76
Rot. Bonds7

About 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 9038975) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID9038975
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CCO)c1ccc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C20H22FN5OS/c1-3-25(9-10-27)18-8-7-16(14(2)11-18)13-22-26-19(23-24-20(26)28)15-5-4-6-17(21)12-15/h4-8,11-13,27H,3,9-10H2,1-2H3,(H,24,28)/b22-13-
InChIKeyOUBSRFJONAMECL-XKZIYDEJSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
CID 9256822
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9257449
4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114358
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 9038975) is 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCN(CCO)c1ccc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OUBSRFJONAMECL-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-3-25(9-10-27)18-8-7-16(14(2)11-18)13-22-26-19(23-24-20(26)28)15-5-4-6-17(21)12-15/h4-8,11-13,27H,3,9-10H2,1-2H3,(H,24,28)/b22-13-.
What are the key properties of 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 399.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9038975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).