N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine

C16H20N4S — CID 62448088

IUPACN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2ccccc2c1Cn1nc(C)nc1C
InChIInChI=1S/C16H20N4S/c1-4-17-9-16-14(10-20-12(3)18-11(2)19-20)13-7-5-6-8-15(13)21-16/h5-8,17H,4,9-10H2,1-3H3
InChIKeyREHCLUZNKHTNOO-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.27
Rot. Bonds5

About N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine

N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62448088) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62448088
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2ccccc2c1Cn1nc(C)nc1C
InChIInChI=1S/C16H20N4S/c1-4-17-9-16-14(10-20-12(3)18-11(2)19-20)13-7-5-6-8-15(13)21-16/h5-8,17H,4,9-10H2,1-3H3
InChIKeyREHCLUZNKHTNOO-UHFFFAOYSA-N
XLogP3.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine (CID 62448088) is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2ccccc2c1Cn1nc(C)nc1C.
What is the InChIKey of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is REHCLUZNKHTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-17-9-16-14(10-20-12(3)18-11(2)19-20)13-7-5-6-8-15(13)21-16/h5-8,17H,4,9-10H2,1-3H3.
What are the key properties of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62448088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).