4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione

C22H34FN3OS — CID 141062737

IUPAC4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCc1n[nH]c(=S)n1-c1cc(F)ccc1OC
InChIInChI=1S/C22H34FN3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(28)26(21)19-17-18(23)15-16-20(19)27-2/h15-17H,3-14H2,1-2H3,(H,25,28)
InChIKeyCAFOXHBCIWBXGK-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.93
Rot. Bonds14

About 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione

4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione (PubChem CID 141062737) has the molecular formula C22H34FN3OS and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione
PubChem CID141062737
Molecular FormulaC22H34FN3OS
Molecular Weight407.60 g/mol
Exact Mass407.24
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCCCc1n[nH]c(=S)n1-c1cc(F)ccc1OC
InChIInChI=1S/C22H34FN3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(28)26(21)19-17-18(23)15-16-20(19)27-2/h15-17H,3-14H2,1-2H3,(H,25,28)
InChIKeyCAFOXHBCIWBXGK-UHFFFAOYSA-N
XLogP6.93
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 17371642
4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 50983107
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
3-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione (CID 141062737) is 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCCCc1n[nH]c(=S)n1-c1cc(F)ccc1OC.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CAFOXHBCIWBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(28)26(21)19-17-18(23)15-16-20(19)27-2/h15-17H,3-14H2,1-2H3,(H,25,28).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione?
4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 407.60 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-3-tridecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 141062737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).