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

C19H20ClN5OS — CID 1398369

IUPAC3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20ClN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyGBCQXDYDTICGJH-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.70
Rot. Bonds6

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

3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1398369) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1398369
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20ClN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyGBCQXDYDTICGJH-UHFFFAOYSA-N
XLogP4.70
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
3-cyclohexyl-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630078
3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174709
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1398369) is 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GBCQXDYDTICGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27).
What are the key properties of 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1398369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).