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

C22H17ClN4OS — CID 6879705

IUPAC3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4OS/c23-19-8-4-7-18(13-19)21-25-26-22(29)27(21)24-14-16-9-11-20(12-10-16)28-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,26,29)/b24-14+
InChIKeyYVPKMKNRHILFSZ-ZVHZXABRSA-N
MW420.93 g/mol
LogP5.72
Rot. Bonds6

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

3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879705) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879705
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4OS/c23-19-8-4-7-18(13-19)21-25-26-22(29)27(21)24-14-16-9-11-20(12-10-16)28-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,26,29)/b24-14+
InChIKeyYVPKMKNRHILFSZ-ZVHZXABRSA-N
XLogP5.72
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879705) is 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YVPKMKNRHILFSZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-19-8-4-7-18(13-19)21-25-26-22(29)27(21)24-14-16-9-11-20(12-10-16)28-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,26,29)/b24-14+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 420.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).