4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C13H16N4OS — CID 4231087

IUPAC4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCC=Nn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-4-9-14-17-12(15-16-13(17)19)10-5-7-11(18-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,16,19)
InChIKeyXUYNPZOOJBCIJN-UHFFFAOYSA-N
MW276.37 g/mol
LogP3.25
Rot. Bonds5

About 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4231087) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4231087
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCC=Nn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-4-9-14-17-12(15-16-13(17)19)10-5-7-11(18-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,16,19)
InChIKeyXUYNPZOOJBCIJN-UHFFFAOYSA-N
XLogP3.25
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.25
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

3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822

Frequently Asked Questions

What is the IUPAC name of 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 4231087) is 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCCC=Nn1c(-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XUYNPZOOJBCIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-4-9-14-17-12(15-16-13(17)19)10-5-7-11(18-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,16,19).
What are the key properties of 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4231087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).