N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine

C13H15FN4S — CID 102671202

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H15FN4S/c1-9-12(4-5-19-9)17-10-2-3-13(11(14)6-10)18-8-15-7-16-18/h2-3,6-9,12,17H,4-5H2,1H3
InChIKeyBDCPOLFXSCYMHQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.71
Rot. Bonds3

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine (PubChem CID 102671202) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine
PubChem CID102671202
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H15FN4S/c1-9-12(4-5-19-9)17-10-2-3-13(11(14)6-10)18-8-15-7-16-18/h2-3,6-9,12,17H,4-5H2,1H3
InChIKeyBDCPOLFXSCYMHQ-UHFFFAOYSA-N
XLogP2.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine (CID 102671202) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine is CC1SCCC1Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine?
The InChIKey is BDCPOLFXSCYMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-9-12(4-5-19-9)17-10-2-3-13(11(14)6-10)18-8-15-7-16-18/h2-3,6-9,12,17H,4-5H2,1H3.
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine has a molecular weight of 278.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylthiolan-3-amine is sourced from PubChem (CID 102671202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).