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

C13H17FN4S — CID 63806805

IUPACN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C13H17FN4S/c1-13(2,3)16-7-9-4-5-11(10(14)6-9)19-12-15-8-17-18-12/h4-6,8,16H,7H2,1-3H3,(H,15,17,18)
InChIKeyIOVZBJFAABWYGR-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.98
Rot. Bonds4

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

N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63806805) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63806805
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C13H17FN4S/c1-13(2,3)16-7-9-4-5-11(10(14)6-9)19-12-15-8-17-18-12/h4-6,8,16H,7H2,1-3H3,(H,15,17,18)
InChIKeyIOVZBJFAABWYGR-UHFFFAOYSA-N
XLogP2.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.98
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]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 63806805) is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(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]-2-methylpropan-2-amine?
The InChIKey is IOVZBJFAABWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-13(2,3)16-7-9-4-5-11(10(14)6-9)19-12-15-8-17-18-12/h4-6,8,16H,7H2,1-3H3,(H,15,17,18).
What are the key properties of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 2.98, 4 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]-2-methylpropan-2-amine is sourced from PubChem (CID 63806805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).