4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C11H11FIN3S — CID 114260592

IUPAC4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cccc(F)c1I
InChIInChI=1S/C11H11FIN3S/c1-2-4-9-14-15-11(17)16(9)8-6-3-5-7(12)10(8)13/h3,5-6H,2,4H2,1H3,(H,15,17)
InChIKeyIDRXVNFSLHOTAX-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.63
Rot. Bonds3

About 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 114260592) has the molecular formula C11H11FIN3S and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID114260592
Molecular FormulaC11H11FIN3S
Molecular Weight363.20 g/mol
Exact Mass362.97
IUPAC Name4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cccc(F)c1I
InChIInChI=1S/C11H11FIN3S/c1-2-4-9-14-15-11(17)16(9)8-6-3-5-7(12)10(8)13/h3,5-6H,2,4H2,1H3,(H,15,17)
InChIKeyIDRXVNFSLHOTAX-UHFFFAOYSA-N
XLogP3.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
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-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 5135823
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 104724553
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 63334890
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 114260592) is 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1cccc(F)c1I.
What is the InChIKey of 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IDRXVNFSLHOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3S/c1-2-4-9-14-15-11(17)16(9)8-6-3-5-7(12)10(8)13/h3,5-6H,2,4H2,1H3,(H,15,17).
What are the key properties of 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 363.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114260592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).