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

C17H15ClN4O2S — CID 6860822

IUPAC3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C17H15ClN4O2S/c1-23-14-8-5-12(15(9-14)24-2)10-19-22-16(20-21-17(22)25)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKeyJJXCTFJKEBPRLJ-VXLYETTFSA-N
MW374.85 g/mol
LogP4.16
Rot. Bonds5

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

3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6860822) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6860822
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C17H15ClN4O2S/c1-23-14-8-5-12(15(9-14)24-2)10-19-22-16(20-21-17(22)25)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKeyJJXCTFJKEBPRLJ-VXLYETTFSA-N
XLogP4.16
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23376133
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6886346
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
3-(4-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6860822) is 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JJXCTFJKEBPRLJ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-23-14-8-5-12(15(9-14)24-2)10-19-22-16(20-21-17(22)25)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,21,25)/b19-10+.
What are the key properties of 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 374.85 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).