1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

C13H14N4S — CID 105043669

IUPAC1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1csc2ccccc12)c1cnnn1C
InChIInChI=1S/C13H14N4S/c1-14-13(11-7-15-16-17(11)2)10-8-18-12-6-4-3-5-9(10)12/h3-8,13-14H,1-2H3
InChIKeyGQORCBFCQUYDNN-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.34
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (PubChem CID 105043669) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
PubChem CID105043669
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1csc2ccccc12)c1cnnn1C
InChIInChI=1S/C13H14N4S/c1-14-13(11-7-15-16-17(11)2)10-8-18-12-6-4-3-5-9(10)12/h3-8,13-14H,1-2H3
InChIKeyGQORCBFCQUYDNN-UHFFFAOYSA-N
XLogP2.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046623
1-(1-benzothiophen-3-yl)-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 114994005
1-(2,3-difluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043450
1-(2-fluoro-3-methylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043613
1-(1-benzothiophen-3-yl)-1-(2-iodophenyl)-N-methylmethanamine
CID 43485769
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105042658
1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041383
1-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43485809
1-(1-benzothiophen-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 65151844
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114687673
1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483920

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (CID 105043669) is 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is CNC(c1csc2ccccc12)c1cnnn1C.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The InChIKey is GQORCBFCQUYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-14-13(11-7-15-16-17(11)2)10-8-18-12-6-4-3-5-9(10)12/h3-8,13-14H,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine has a molecular weight of 258.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 105043669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).