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

C16H13FN4OS — CID 6885653

IUPAC4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H,20,23)/b18-10+
InChIKeyGNEZZMCKIJMSIT-VCHYOVAHSA-N
MW328.37 g/mol
LogP3.54
Rot. Bonds5

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

4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6885653) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6885653
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H,20,23)/b18-10+
InChIKeyGNEZZMCKIJMSIT-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-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-[(E)-(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6859255
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
2-(((3-Mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135632188
(4Z)-2-hydroxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135650835
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650969
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1600600
1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 5349967
4-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860035

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6885653) is 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GNEZZMCKIJMSIT-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H,20,23)/b18-10+.
What are the key properties of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-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)-(4-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6885653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).