4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C16H13FN4OS — CID 6866426

IUPAC4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c17-14-9-5-4-6-12(14)10-18-21-15(19-20-16(21)23)11-22-13-7-2-1-3-8-13/h1-10H,11H2,(H,20,23)/b18-10+
InChIKeyRHRBQMRWXIZZRY-VCHYOVAHSA-N
MW328.37 g/mol
LogP3.54
Rot. Bonds5

About 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6866426) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6866426
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c17-14-9-5-4-6-12(14)10-18-21-15(19-20-16(21)23)11-22-13-7-2-1-3-8-13/h1-10H,11H2,(H,20,23)/b18-10+
InChIKeyRHRBQMRWXIZZRY-VCHYOVAHSA-N
XLogP3.54
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.54
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-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465493
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6866426) is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RHRBQMRWXIZZRY-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-14-9-5-4-6-12(14)10-18-21-15(19-20-16(21)23)11-22-13-7-2-1-3-8-13/h1-10H,11H2,(H,20,23)/b18-10+.
What are the key properties of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).