[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

C13H17FN4S — CID 63314009

IUPAC[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1cccc(F)c1
InChIInChI=1S/C13H17FN4S/c1-2-6-18-12(8-15)16-17-13(18)19-9-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9,15H2,1H3
InChIKeyFAFZLVQITDCVCJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.58
Rot. Bonds6

About [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314009) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314009
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1cccc(F)c1
InChIInChI=1S/C13H17FN4S/c1-2-6-18-12(8-15)16-17-13(18)19-9-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9,15H2,1H3
InChIKeyFAFZLVQITDCVCJ-UHFFFAOYSA-N
XLogP2.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 105371925
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79267356
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
[5-[(1-ethylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 55205251
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole
CID 17303702
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901

Frequently Asked Questions

What is the IUPAC name of [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63314009) is [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCc1cccc(F)c1.
What is the InChIKey of [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is FAFZLVQITDCVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-2-6-18-12(8-15)16-17-13(18)19-9-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9,15H2,1H3.
What are the key properties of [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).