N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C16H20N4S — CID 104997505

IUPACN-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1csc2ccccc12
InChIInChI=1S/C16H20N4S/c1-3-8-17-14(9-16-18-11-19-20(16)2)13-10-21-15-7-5-4-6-12(13)15/h4-7,10-11,14,17H,3,8-9H2,1-2H3
InChIKeyKANGJNNGFDZHHX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.31
Rot. Bonds6

About N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 104997505) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID104997505
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1csc2ccccc12
InChIInChI=1S/C16H20N4S/c1-3-8-17-14(9-16-18-11-19-20(16)2)13-10-21-15-7-5-4-6-12(13)15/h4-7,10-11,14,17H,3,8-9H2,1-2H3
InChIKeyKANGJNNGFDZHHX-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997921
N-[1-(1-benzothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497218
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
1-(1-benzothiophen-3-yl)-N-propylpentan-1-amine
CID 43497176
1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43497197
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105037075
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 104997505) is N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1csc2ccccc12.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is KANGJNNGFDZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-8-17-14(9-16-18-11-19-20(16)2)13-10-21-15-7-5-4-6-12(13)15/h4-7,10-11,14,17H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 300.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).