[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine

C12H11FN4S — CID 62448679

IUPAC[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C12H11FN4S/c13-9-2-1-3-10-12(9)8(11(4-14)18-10)5-17-7-15-6-16-17/h1-3,6-7H,4-5,14H2
InChIKeyNTDVJUVOXGQKTP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.14
Rot. Bonds3

About [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62448679) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62448679
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C12H11FN4S/c13-9-2-1-3-10-12(9)8(11(4-14)18-10)5-17-7-15-6-16-17/h1-3,6-7H,4-5,14H2
InChIKeyNTDVJUVOXGQKTP-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine (CID 62448679) is [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine is NCc1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is NTDVJUVOXGQKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c13-9-2-1-3-10-12(9)8(11(4-14)18-10)5-17-7-15-6-16-17/h1-3,6-7H,4-5,14H2.
What are the key properties of [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 262.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62448679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).