4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C18H17BrN4OS — CID 40816797

IUPAC4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11-
InChIKeyVRSVKFXCLCCWGS-JAIQZWGSSA-N
MW417.33 g/mol
LogP4.73
Rot. Bonds6

About 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 40816797) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID40816797
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11-
InChIKeyVRSVKFXCLCCWGS-JAIQZWGSSA-N
XLogP4.73
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.73
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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Related Compounds

4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 40816797) is 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C\c1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VRSVKFXCLCCWGS-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11-.
What are the key properties of 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 417.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).