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

C12H15FN4S — CID 63804710

IUPACN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyPQFCZNGXZJGWBG-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.59
Rot. Bonds5

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

N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 63804710) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID63804710
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyPQFCZNGXZJGWBG-UHFFFAOYSA-N
XLogP2.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 63804710) is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is PQFCZNGXZJGWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17).
What are the key properties of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 266.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63804710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).