4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C14H15F3N4OS — CID 110521444

IUPAC4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)COc1cccc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)c1
InChIInChI=1S/C14H15F3N4OS/c1-9(2)8-22-11-5-3-4-10(6-11)7-18-21-12(14(15,16)17)19-20-13(21)23/h3-7,9H,8H2,1-2H3,(H,20,23)/b18-7-
InChIKeyIOPMDWSTWVOBKD-WSVATBPTSA-N
MW344.36 g/mol
LogP3.88
Rot. Bonds5

About 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521444) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521444
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)COc1cccc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)c1
InChIInChI=1S/C14H15F3N4OS/c1-9(2)8-22-11-5-3-4-10(6-11)7-18-21-12(14(15,16)17)19-20-13(21)23/h3-7,9H,8H2,1-2H3,(H,20,23)/b18-7-
InChIKeyIOPMDWSTWVOBKD-WSVATBPTSA-N
XLogP3.88
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.88
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-benzyl-4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520217
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519393
4-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521415
4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4866618
N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
CID 3593679
3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866494
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 110521444) is 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CC(C)COc1cccc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)c1.
What is the InChIKey of 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IOPMDWSTWVOBKD-WSVATBPTSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c1-9(2)8-22-11-5-3-4-10(6-11)7-18-21-12(14(15,16)17)19-20-13(21)23/h3-7,9H,8H2,1-2H3,(H,20,23)/b18-7-.
What are the key properties of 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 344.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).