4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C20H21BrN4OS — CID 110520001

IUPAC4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C20H21BrN4OS/c1-2-12-26-18-10-8-16(13-17(18)21)14-22-25-19(23-24-20(25)27)11-9-15-6-4-3-5-7-15/h3-8,10,13-14H,2,9,11-12H2,1H3,(H,24,27)/b22-14-
InChIKeyQMRRBLNSNWNSQA-HMAPJEAMSA-N
MW445.39 g/mol
LogP5.16
Rot. Bonds8

About 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520001) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110520001
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C20H21BrN4OS/c1-2-12-26-18-10-8-16(13-17(18)21)14-22-25-19(23-24-20(25)27)11-9-15-6-4-3-5-7-15/h3-8,10,13-14H,2,9,11-12H2,1H3,(H,24,27)/b22-14-
InChIKeyQMRRBLNSNWNSQA-HMAPJEAMSA-N
XLogP5.16
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.16
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-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521279
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520991
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519979
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520010
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 110520001) is 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QMRRBLNSNWNSQA-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-2-12-26-18-10-8-16(13-17(18)21)14-22-25-19(23-24-20(25)27)11-9-15-6-4-3-5-7-15/h3-8,10,13-14H,2,9,11-12H2,1H3,(H,24,27)/b22-14-.
What are the key properties of 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 445.39 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).