N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

C15H21FN4S — CID 66192453

IUPACN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C15H21FN4S/c1-15(2,3)17-10-13-11-20(19-18-13)8-9-21-14-6-4-12(16)5-7-14/h4-7,11,17H,8-10H2,1-3H3
InChIKeyMSTZYVDYUKASIL-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.10
Rot. Bonds6

About N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66192453) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66192453
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C15H21FN4S/c1-15(2,3)17-10-13-11-20(19-18-13)8-9-21-14-6-4-12(16)5-7-14/h4-7,11,17H,8-10H2,1-3H3
InChIKeyMSTZYVDYUKASIL-UHFFFAOYSA-N
XLogP3.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66192453) is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(CCSc2ccc(F)cc2)nn1.
What is the InChIKey of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is MSTZYVDYUKASIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-15(2,3)17-10-13-11-20(19-18-13)8-9-21-14-6-4-12(16)5-7-14/h4-7,11,17H,8-10H2,1-3H3.
What are the key properties of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 308.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66192453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).