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

C23H23FN4OS — CID 4725931

IUPAC4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1c(OCc2ccccc2F)ccc2ccccc12
InChIInChI=1S/C23H23FN4OS/c1-2-7-22-26-27-23(30)28(22)25-14-19-18-10-5-3-8-16(18)12-13-21(19)29-15-17-9-4-6-11-20(17)24/h3-6,8-13,25H,2,7,14-15H2,1H3,(H,27,30)
InChIKeyYSCVBAGCCZYJPF-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.51
Rot. Bonds8

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

4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725931) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725931
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1c(OCc2ccccc2F)ccc2ccccc12
InChIInChI=1S/C23H23FN4OS/c1-2-7-22-26-27-23(30)28(22)25-14-19-18-10-5-3-8-16(18)12-13-21(19)29-15-17-9-4-6-11-20(17)24/h3-6,8-13,25H,2,7,14-15H2,1H3,(H,27,30)
InChIKeyYSCVBAGCCZYJPF-UHFFFAOYSA-N
XLogP5.51
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.51
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-phenyl-1H-1,2,4-triazole-5-thione
CID 4726101
4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725874
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727714
N-ethyl-N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215574
4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726226
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-2H-tetrazol-5-amine
CID 834196
N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N-methylpropane-1,3-diamine
CID 4721072
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725850
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66544429

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725931) is 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1c(OCc2ccccc2F)ccc2ccccc12.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YSCVBAGCCZYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-2-7-22-26-27-23(30)28(22)25-14-19-18-10-5-3-8-16(18)12-13-21(19)29-15-17-9-4-6-11-20(17)24/h3-6,8-13,25H,2,7,14-15H2,1H3,(H,27,30).
What are the key properties of 4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 422.53 g/mol, XLogP of 5.51, 8 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-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).