3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H18FN5S2 — CID 9239684

IUPAC3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)s2)c1
InChIInChI=1S/C18H18FN5S2/c19-14-6-4-5-13(11-14)17-21-22-18(25)24(17)20-12-15-7-8-16(26-15)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,25)/b20-12-
InChIKeyOYOZFOPPGOHPCY-NDENLUEZSA-N
MW387.51 g/mol
LogP4.68
Rot. Bonds4

About 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9239684) has the molecular formula C18H18FN5S2 and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9239684
Molecular FormulaC18H18FN5S2
Molecular Weight387.51 g/mol
Exact Mass387.10
IUPAC Name3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)s2)c1
InChIInChI=1S/C18H18FN5S2/c19-14-6-4-5-13(11-14)17-21-22-18(25)24(17)20-12-15-7-8-16(26-15)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,25)/b20-12-
InChIKeyOYOZFOPPGOHPCY-NDENLUEZSA-N
XLogP4.68
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[(Z)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239784
4-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239317

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9239684) is 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)s2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OYOZFOPPGOHPCY-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18FN5S2/c19-14-6-4-5-13(11-14)17-21-22-18(25)24(17)20-12-15-7-8-16(26-15)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,25)/b20-12-.
What are the key properties of 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9239684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).