4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

C18H12FN3OS — CID 3001236

IUPAC4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12FN3OS/c19-13-5-7-14(8-6-13)22-17(20-21-18(22)24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)
InChIKeyMCZXUNASDOSCGM-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.59
Rot. Bonds2

About 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3001236) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3001236
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12FN3OS/c19-13-5-7-14(8-6-13)22-17(20-21-18(22)24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)
InChIKeyMCZXUNASDOSCGM-UHFFFAOYSA-N
XLogP4.59
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 54587258
3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143232501
3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143289776
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56961619
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 59922497
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 3001236) is 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is Oc1cc2ccccc2cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MCZXUNASDOSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-13-5-7-14(8-6-13)22-17(20-21-18(22)24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24).
What are the key properties of 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 337.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3001236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).