2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate

C17H12FN4O3S- — CID 6889541

IUPAC2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H13FN4O3S/c18-13-7-3-2-6-12(13)16-20-21-17(26)22(16)19-9-11-5-1-4-8-14(11)25-10-15(23)24/h1-9H,10H2,(H,21,26)(H,23,24)/p-1/b19-9+
InChIKeyYKJHUYOIBGTUEO-DJKKODMXSA-M
MW371.37 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate

2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate (PubChem CID 6889541) has the molecular formula C17H12FN4O3S- and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
PubChem CID6889541
Molecular FormulaC17H12FN4O3S-
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H13FN4O3S/c18-13-7-3-2-6-12(13)16-20-21-17(26)22(16)19-9-11-5-1-4-8-14(11)25-10-15(23)24/h1-9H,10H2,(H,21,26)(H,23,24)/p-1/b19-9+
InChIKeyYKJHUYOIBGTUEO-DJKKODMXSA-M
XLogP1.76
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 5350837
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5422159
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710539
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate (CID 6889541) is 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate is O=C([O-])COc1ccccc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
The InChIKey is YKJHUYOIBGTUEO-DJKKODMXSA-M. The full InChI is InChI=1S/C17H13FN4O3S/c18-13-7-3-2-6-12(13)16-20-21-17(26)22(16)19-9-11-5-1-4-8-14(11)25-10-15(23)24/h1-9H,10H2,(H,21,26)(H,23,24)/p-1/b19-9+.
What are the key properties of 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate?
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate has a molecular weight of 371.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 6889541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).