4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C18H16Cl2N4OS — CID 110520010

IUPAC4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Cl)cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS/c1-25-17-14(19)9-13(10-15(17)20)11-21-24-16(22-23-18(24)26)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,26)/b21-11-
InChIKeyCZNNMKGLXROGRT-NHDPSOOVSA-N
MW407.33 g/mol
LogP4.92
Rot. Bonds6

About 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520010) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110520010
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Cl)cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS/c1-25-17-14(19)9-13(10-15(17)20)11-21-24-16(22-23-18(24)26)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,26)/b21-11-
InChIKeyCZNNMKGLXROGRT-NHDPSOOVSA-N
XLogP4.92
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-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-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519944
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519996
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
3-butyl-4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519835
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519979
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 110520010) is 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is COc1c(Cl)cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CZNNMKGLXROGRT-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-25-17-14(19)9-13(10-15(17)20)11-21-24-16(22-23-18(24)26)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,26)/b21-11-.
What are the key properties of 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 407.33 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).