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

C17H16FN5S — CID 74729409

IUPAC4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1c(C2CC(c3ccccc3)NN2)n[nH]c1=S
InChIInChI=1S/C17H16FN5S/c18-12-8-4-5-9-15(12)23-16(21-22-17(23)24)14-10-13(19-20-14)11-6-2-1-3-7-11/h1-9,13-14,19-20H,10H2,(H,22,24)
InChIKeyDGCPQKKEKJBLFZ-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.35
Rot. Bonds3

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

4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 74729409) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID74729409
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1c(C2CC(c3ccccc3)NN2)n[nH]c1=S
InChIInChI=1S/C17H16FN5S/c18-12-8-4-5-9-15(12)23-16(21-22-17(23)24)14-10-13(19-20-14)11-6-2-1-3-7-11/h1-9,13-14,19-20H,10H2,(H,22,24)
InChIKeyDGCPQKKEKJBLFZ-UHFFFAOYSA-N
XLogP3.35
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol
CID 2565946
4-Benzyl-5-{[(4-fluorophenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 864348
5-Benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 951868
5-(3-Fluorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 5122454
5-[(s)-1-(2-Fluorobenzyl)pyrrolidin-2-yl]-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 176420325
5-[(s)-1-(2-Chloro-6-fluorobenzyl)pyrrolidin-2-yl]-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 176420334
4-Phenyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-1,2,4-triazole-3-thiol
CID 1143067
3-(2-anilinoethyl)-4-(p-tolyl)-1H-1,2,4-triazole-5-thione
CID 11185988
5-{[(4-Fluorophenyl)amino]methyl}-4-(4-methylphenyl)-1,2,4-triazole-3-thiol
CID 865409

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione (CID 74729409) is 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1-n1c(C2CC(c3ccccc3)NN2)n[nH]c1=S.
What is the InChIKey of 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DGCPQKKEKJBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c18-12-8-4-5-9-15(12)23-16(21-22-17(23)24)14-10-13(19-20-14)11-6-2-1-3-7-11/h1-9,13-14,19-20H,10H2,(H,22,24).
What are the key properties of 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 341.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 74729409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).