(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine

C12H11FN4S — CID 105043594

IUPAC(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine
SMILESCn1nncc1C(N)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11FN4S/c1-17-9(6-15-16-17)12(14)11-4-7-2-3-8(13)5-10(7)18-11/h2-6,12H,14H2,1H3
InChIKeyCHFDVMVYHMGGSW-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.22
Rot. Bonds2

About (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine

(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine (PubChem CID 105043594) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine
PubChem CID105043594
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine
SMILESCn1nncc1C(N)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11FN4S/c1-17-9(6-15-16-17)12(14)11-4-7-2-3-8(13)5-10(7)18-11/h2-6,12H,14H2,1H3
InChIKeyCHFDVMVYHMGGSW-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine?
The IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine (CID 105043594) is (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine.
What is the SMILES notation for (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine?
The canonical SMILES for (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine is Cn1nncc1C(N)c1cc2ccc(F)cc2s1.
What is the InChIKey of (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine?
The InChIKey is CHFDVMVYHMGGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-17-9(6-15-16-17)12(14)11-4-7-2-3-8(13)5-10(7)18-11/h2-6,12H,14H2,1H3.
What are the key properties of (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine?
(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine has a molecular weight of 262.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 105043594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).