N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine

C13H17FN4S — CID 104604320

IUPACN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C13H17FN4S/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-16-9-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyYEPCFFFJPSZBFZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.61
Rot. Bonds6

About N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 104604320) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID104604320
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C13H17FN4S/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-16-9-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyYEPCFFFJPSZBFZ-UHFFFAOYSA-N
XLogP2.61
TPSA42.74 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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-(4-fluorobenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4717875
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 1855577
N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485935
N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485962
(2-Fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 1855576
(4-Fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447648
(2-Fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447677
(4-Fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449435
(1R)-1-[5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 28417737
(1S)-1-[5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 28417739
(1R)-1-[2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 28417746
(1S)-1-[2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 28417748

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine (CID 104604320) is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Sc1ncnn1C.
What is the InChIKey of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is YEPCFFFJPSZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-6-15-8-10-7-11(14)4-5-12(10)19-13-16-9-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 104604320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).