2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine

C13H16N4S — CID 114213470

IUPAC2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine
SMILESCCn1nncc1C(N)C1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-2-17-10(8-15-16-17)13(14)12-7-9-5-3-4-6-11(9)18-12/h3-6,8,12-13H,2,7,14H2,1H3
InChIKeyPYULRDHTAOLFDY-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.01
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine

2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine (PubChem CID 114213470) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine
PubChem CID114213470
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine
SMILESCCn1nncc1C(N)C1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-2-17-10(8-15-16-17)13(14)12-7-9-5-3-4-6-11(9)18-12/h3-6,8,12-13H,2,7,14H2,1H3
InChIKeyPYULRDHTAOLFDY-UHFFFAOYSA-N
XLogP2.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105162301
2,3-dihydro-1-benzothiophen-2-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154978
2,3-dihydro-1-benzothiophen-2-yl-(4-propylphenyl)methanamine
CID 105144289
2,3-dihydro-1-benzothiophen-2-yl(pyridin-3-yl)methanamine
CID 105098031
1-(2,3-dihydro-1-benzothiophen-2-yl)-2,4-dimethylpentan-1-amine
CID 114285063
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylphenyl)methanamine
CID 105096694
[2,3-dihydro-1-benzothiophen-2-yl-(1-ethyl-4-methoxypyrazol-5-yl)methyl]hydrazine
CID 105339391
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 105189937
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 105079050
2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methanamine
CID 105087837
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethylpropan-1-amine
CID 105078795
[2,3-dihydro-1-benzothiophen-3-yl-(3-ethyltriazol-4-yl)methyl]hydrazine
CID 114213664

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine (CID 114213470) is 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine is CCn1nncc1C(N)C1Cc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine?
The InChIKey is PYULRDHTAOLFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-17-10(8-15-16-17)13(14)12-7-9-5-3-4-6-11(9)18-12/h3-6,8,12-13H,2,7,14H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine?
2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine has a molecular weight of 260.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-(3-ethyltriazol-4-yl)methanamine is sourced from PubChem (CID 114213470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).