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

C16H13ClN4S — CID 5425222

IUPAC4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10-
InChIKeyOLQFGSARAPCWOJ-ZDLGFXPLSA-N
MW328.83 g/mol
LogP4.45
Rot. Bonds3

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

4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5425222) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5425222
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10-
InChIKeyOLQFGSARAPCWOJ-ZDLGFXPLSA-N
XLogP4.45
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425221
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 5425222) is 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OLQFGSARAPCWOJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10-.
What are the key properties of 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.83 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5425222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).