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

C16H12Cl2N4S — CID 110520240

IUPAC3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N4S/c17-13-8-4-7-12(15(13)18)10-19-22-14(20-21-16(22)23)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,23)/b19-10-
InChIKeyCGUVVYUJWRPWLF-GRSHGNNSSA-N
MW363.27 g/mol
LogP4.72
Rot. Bonds4

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

3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520240) has the molecular formula C16H12Cl2N4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520240
Molecular FormulaC16H12Cl2N4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N4S/c17-13-8-4-7-12(15(13)18)10-19-22-14(20-21-16(22)23)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,23)/b19-10-
InChIKeyCGUVVYUJWRPWLF-GRSHGNNSSA-N
XLogP4.72
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.72
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-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873940
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 162660507
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6404129
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520240) is 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1/N=C\c1cccc(Cl)c1Cl.
What is the InChIKey of 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CGUVVYUJWRPWLF-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H12Cl2N4S/c17-13-8-4-7-12(15(13)18)10-19-22-14(20-21-16(22)23)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,23)/b19-10-.
What are the key properties of 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 363.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).