N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C16H24N4S — CID 105160517

IUPACN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)C1CCCc2sccc21
InChIInChI=1S/C16H24N4S/c1-11(2)20-16(18-10-19-20)9-14(17-3)12-5-4-6-15-13(12)7-8-21-15/h7-8,10-12,14,17H,4-6,9H2,1-3H3
InChIKeyQDFLAHVHSJMUMT-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.17
Rot. Bonds5

About N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 105160517) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID105160517
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)C1CCCc2sccc21
InChIInChI=1S/C16H24N4S/c1-11(2)20-16(18-10-19-20)9-14(17-3)12-5-4-6-15-13(12)7-8-21-15/h7-8,10-12,14,17H,4-6,9H2,1-3H3
InChIKeyQDFLAHVHSJMUMT-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105162683
[2-(2-methyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105316509
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
CID 105159492
N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105114281
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171873
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
CID 105108662
2-(2,5-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105151512
N-ethyl-2-(1-methylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105167288
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-en-1-amine
CID 105153267
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103345824

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 105160517) is N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is CNC(Cc1ncnn1C(C)C)C1CCCc2sccc21.
What is the InChIKey of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is QDFLAHVHSJMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-11(2)20-16(18-10-19-20)9-14(17-3)12-5-4-6-15-13(12)7-8-21-15/h7-8,10-12,14,17H,4-6,9H2,1-3H3.
What are the key properties of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 304.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 105160517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).