3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C15H18F2N4O2S — CID 9411791

IUPAC3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(C)(C)C)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C15H18F2N4O2S/c1-15(2,3)12-19-20-14(24)21(12)18-8-9-5-6-10(22-4)11(7-9)23-13(16)17/h5-8,13H,1-4H3,(H,20,24)/b18-8-
InChIKeyHXJILMLYRXFPPK-LSCVHKIXSA-N
MW356.40 g/mol
LogP3.73
Rot. Bonds5

About 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9411791) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9411791
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(C)(C)C)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C15H18F2N4O2S/c1-15(2,3)12-19-20-14(24)21(12)18-8-9-5-6-10(22-4)11(7-9)23-13(16)17/h5-8,13H,1-4H3,(H,20,24)/b18-8-
InChIKeyHXJILMLYRXFPPK-LSCVHKIXSA-N
XLogP3.73
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358776
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248
6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
4-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521415
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
4-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7698064
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 23411795
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9411791) is 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(C(C)(C)C)n[nH]c2=S)cc1OC(F)F.
What is the InChIKey of 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HXJILMLYRXFPPK-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-15(2,3)12-19-20-14(24)21(12)18-8-9-5-6-10(22-4)11(7-9)23-13(16)17/h5-8,13H,1-4H3,(H,20,24)/b18-8-.
What are the key properties of 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 356.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9411791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).