4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C26H21FN4OS — CID 4726101

IUPAC4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1COc1ccc2ccccc2c1CNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C26H21FN4OS/c27-23-13-7-5-11-20(23)17-32-24-15-14-18-8-4-6-12-21(18)22(24)16-28-31-25(29-30-26(31)33)19-9-2-1-3-10-19/h1-15,28H,16-17H2,(H,30,33)
InChIKeyGWDKFYXKENDWCE-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.22
Rot. Bonds7

About 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726101) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4726101
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1COc1ccc2ccccc2c1CNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C26H21FN4OS/c27-23-13-7-5-11-20(23)17-32-24-15-14-18-8-4-6-12-21(18)22(24)16-28-31-25(29-30-26(31)33)19-9-2-1-3-10-19/h1-15,28H,16-17H2,(H,30,33)
InChIKeyGWDKFYXKENDWCE-UHFFFAOYSA-N
XLogP6.22
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725931
4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727714
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-2H-tetrazol-5-amine
CID 834196
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66544429
1-(4-fluorophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]methanamine;hydrochloride
CID 17293230
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]cyclopropanamine
CID 4721070
N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N-methylpropane-1,3-diamine
CID 4721072
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-1-pyridin-2-ylmethanamine;hydrochloride
CID 17295594
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540882
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]cyclohexanamine
CID 4715827
N-ethyl-N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215574

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4726101) is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Fc1ccccc1COc1ccc2ccccc2c1CNn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GWDKFYXKENDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c27-23-13-7-5-11-20(23)17-32-24-15-14-18-8-4-6-12-21(18)22(24)16-28-31-25(29-30-26(31)33)19-9-2-1-3-10-19/h1-15,28H,16-17H2,(H,30,33).
What are the key properties of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 456.55 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).