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

C15H17FN4S — CID 62447757

IUPACN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C15H17FN4S/c1-2-6-17-7-14-11(8-20-10-18-9-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,9-10,17H,2,6-8H2,1H3
InChIKeyAHGXELZABLTSIA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.18
Rot. Bonds6

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

N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62447757) 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-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62447757
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-1-amine
SMILESCCCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C15H17FN4S/c1-2-6-17-7-14-11(8-20-10-18-9-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,9-10,17H,2,6-8H2,1H3
InChIKeyAHGXELZABLTSIA-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-1-amine?
The IUPAC name of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62447757) is N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is AHGXELZABLTSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-2-6-17-7-14-11(8-20-10-18-9-19-20)15-12(16)4-3-5-13(15)21-14/h3-5,9-10,17H,2,6-8H2,1H3.
What are the key properties of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 304.39 g/mol, XLogP of 3.18, 6 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-1-amine is sourced from PubChem (CID 62447757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).