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

C19H21N5OS — CID 7966152

IUPAC4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N(C)CCO)cc2)cc1
InChIInChI=1S/C19H21N5OS/c1-14-3-7-16(8-4-14)18-21-22-19(26)24(18)20-13-15-5-9-17(10-6-15)23(2)11-12-25/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)/b20-13-
InChIKeyJDXDBBHBTYKYDK-MOSHPQCFSA-N
MW367.48 g/mol
LogP3.23
Rot. Bonds6

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

4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 7966152) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID7966152
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N(C)CCO)cc2)cc1
InChIInChI=1S/C19H21N5OS/c1-14-3-7-16(8-4-14)18-21-22-19(26)24(18)20-13-15-5-9-17(10-6-15)23(2)11-12-25/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)/b20-13-
InChIKeyJDXDBBHBTYKYDK-MOSHPQCFSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.23
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-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174709
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
3-(4-methylphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390379
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 2453373
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 7966152) is 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N(C)CCO)cc2)cc1.
What is the InChIKey of 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JDXDBBHBTYKYDK-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14-3-7-16(8-4-14)18-21-22-19(26)24(18)20-13-15-5-9-17(10-6-15)23(2)11-12-25/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)/b20-13-.
What are the key properties of 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7966152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).