N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

C15H17FN4S — CID 62447939

IUPACN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C15H17FN4S/c1-10(2)18-6-14-11(7-20-9-17-8-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyUKLWOELILCYLSJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.18
Rot. Bonds5

About N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (PubChem CID 62447939) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
PubChem CID62447939
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC NameN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C15H17FN4S/c1-10(2)18-6-14-11(7-20-9-17-8-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyUKLWOELILCYLSJ-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (CID 62447939) is N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The InChIKey is UKLWOELILCYLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-10(2)18-6-14-11(7-20-9-17-8-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,8-10,18H,6-7H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine has a molecular weight of 304.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62447939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).