N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine

C14H16N4S — CID 105043811

IUPACN-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc2ccccc12)c1cnnn1C
InChIInChI=1S/C14H16N4S/c1-3-15-14(12-8-16-17-18(12)2)11-9-19-13-7-5-4-6-10(11)13/h4-9,14-15H,3H2,1-2H3
InChIKeyDNMBFTNMCPQSKN-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.73
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 105043811) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID105043811
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC NameN-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc2ccccc12)c1cnnn1C
InChIInChI=1S/C14H16N4S/c1-3-15-14(12-8-16-17-18(12)2)11-9-19-13-7-5-4-6-10(11)13/h4-9,14-15H,3H2,1-2H3
InChIKeyDNMBFTNMCPQSKN-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043669
N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
N-[1-benzothiophen-3-yl-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 55108354
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
CID 43492345
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[(3-bromothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043665
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
1-(1-benzothiophen-3-yl)-N-ethylprop-2-en-1-amine
CID 105001023
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[(2,6-dimethoxyphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043570

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine (CID 105043811) is N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine is CCNC(c1csc2ccccc12)c1cnnn1C.
What is the InChIKey of N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is DNMBFTNMCPQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-15-14(12-8-16-17-18(12)2)11-9-19-13-7-5-4-6-10(11)13/h4-9,14-15H,3H2,1-2H3.
What are the key properties of N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 272.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).