3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H9ClFN3S — CID 115391419

IUPAC3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H9ClFN3S/c15-10-7-4-8-11(16)12(10)13-17-18-14(20)19(13)9-5-2-1-3-6-9/h1-8H,(H,18,20)
InChIKeyHRQUZGFCXDPLPC-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.39
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391419) has the molecular formula C14H9ClFN3S and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391419
Molecular FormulaC14H9ClFN3S
Molecular Weight305.77 g/mol
Exact Mass305.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H9ClFN3S/c15-10-7-4-8-11(16)12(10)13-17-18-14(20)19(13)9-5-2-1-3-6-9/h1-8H,(H,18,20)
InChIKeyHRQUZGFCXDPLPC-UHFFFAOYSA-N
XLogP4.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 17372011
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391419) is 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Fc1cccc(Cl)c1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HRQUZGFCXDPLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3S/c15-10-7-4-8-11(16)12(10)13-17-18-14(20)19(13)9-5-2-1-3-6-9/h1-8H,(H,18,20).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.77 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).