3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C18H15FN4OS — CID 6888945

IUPAC3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C18H15FN4OS/c1-24-16-11-5-2-7-13(16)8-6-12-20-23-17(21-22-18(23)25)14-9-3-4-10-15(14)19/h2-12H,1H3,(H,22,25)/b8-6+,20-12+
InChIKeyQJLOLJHHESSHRI-HOGMWEGNSA-N
MW354.41 g/mol
LogP4.30
Rot. Bonds5

About 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6888945) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6888945
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C18H15FN4OS/c1-24-16-11-5-2-7-13(16)8-6-12-20-23-17(21-22-18(23)25)14-9-3-4-10-15(14)19/h2-12H,1H3,(H,22,25)/b8-6+,20-12+
InChIKeyQJLOLJHHESSHRI-HOGMWEGNSA-N
XLogP4.30
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.30
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-(4-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
4-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405418
4-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 12004480
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3739189
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136674302
3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465333
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6888945) is 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QJLOLJHHESSHRI-HOGMWEGNSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-24-16-11-5-2-7-13(16)8-6-12-20-23-17(21-22-18(23)25)14-9-3-4-10-15(14)19/h2-12H,1H3,(H,22,25)/b8-6+,20-12+.
What are the key properties of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 354.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6888945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).