3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H13ClN4OS — CID 135630552

IUPAC3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C19H13ClN4OS/c20-16-8-4-3-7-14(16)18-22-23-19(26)24(18)21-11-15-13-6-2-1-5-12(13)9-10-17(15)25/h1-11,25H,(H,23,26)/b21-11+
InChIKeyNDKTTYUWARTVMR-SRZZPIQSSA-N
MW380.86 g/mol
LogP5.00
Rot. Bonds3

About 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135630552) has the molecular formula C19H13ClN4OS and a molecular weight of 380.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135630552
Molecular FormulaC19H13ClN4OS
Molecular Weight380.86 g/mol
Exact Mass380.05
IUPAC Name3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C19H13ClN4OS/c20-16-8-4-3-7-14(16)18-22-23-19(26)24(18)21-11-15-13-6-2-1-5-12(13)9-10-17(15)25/h1-11,25H,(H,23,26)/b21-11+
InChIKeyNDKTTYUWARTVMR-SRZZPIQSSA-N
XLogP5.00
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-(2-hydroxynaphthalen-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135630552) is 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NDKTTYUWARTVMR-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H13ClN4OS/c20-16-8-4-3-7-14(16)18-22-23-19(26)24(18)21-11-15-13-6-2-1-5-12(13)9-10-17(15)25/h1-11,25H,(H,23,26)/b21-11+.
What are the key properties of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.86 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).