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

C16H13ClN4OS — CID 929575

IUPAC3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13ClN4OS/c1-22-14-7-5-11(6-8-14)10-18-21-15(19-20-16(21)23)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,20,23)
InChIKeyVFSBVEGSDXAZIH-UHFFFAOYSA-N
MW344.83 g/mol
LogP4.15
Rot. Bonds4

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

3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 929575) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID929575
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13ClN4OS/c1-22-14-7-5-11(6-8-14)10-18-21-15(19-20-16(21)23)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,20,23)
InChIKeyVFSBVEGSDXAZIH-UHFFFAOYSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.15
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-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 929575) is 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VFSBVEGSDXAZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-22-14-7-5-11(6-8-14)10-18-21-15(19-20-16(21)23)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,20,23).
What are the key properties of 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 929575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).