4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione

C21H26N4OS — CID 110341412

IUPAC4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc2ccccc2c1/C=N/n1c(CCCC)n[nH]c1=S
InChIInChI=1S/C21H26N4OS/c1-3-5-11-20-23-24-21(27)25(20)22-15-18-17-10-8-7-9-16(17)12-13-19(18)26-14-6-4-2/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,24,27)/b22-15+
InChIKeyCIJVGZREDNITKB-PXLXIMEGSA-N
MW382.53 g/mol
LogP5.50
Rot. Bonds9

About 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 110341412) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
PubChem CID110341412
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc2ccccc2c1/C=N/n1c(CCCC)n[nH]c1=S
InChIInChI=1S/C21H26N4OS/c1-3-5-11-20-23-24-21(27)25(20)22-15-18-17-10-8-7-9-16(17)12-13-19(18)26-14-6-4-2/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,24,27)/b22-15+
InChIKeyCIJVGZREDNITKB-PXLXIMEGSA-N
XLogP5.50
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767750
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione (CID 110341412) is 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione is CCCCOc1ccc2ccccc2c1/C=N/n1c(CCCC)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CIJVGZREDNITKB-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-5-11-20-23-24-21(27)25(20)22-15-18-17-10-8-7-9-16(17)12-13-19(18)26-14-6-4-2/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,24,27)/b22-15+.
What are the key properties of 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 382.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110341412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).